Tegtociclib monohydrate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H28N6O4.H2O
Molecular Weight	422.4787
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.COCC1=NN(C)C(=C1)C(=O)NC2=NNC(=C2)[C@H]3CC[C@H](C3)OC(=O)NC(C)C

InChI

InChIKey=CFGMPDNYFGKCIR-DSHXVJGRSA-N

InChI=1S/C19H28N6O4.H2O/c1-11(2)20-19(27)29-14-6-5-12(7-14)15-9-17(23-22-15)21-18(26)16-8-13(10-28-4)24-25(16)3;/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,20,27)(H2,21,22,23,26);1H2/t12-,14+;/m0./s1

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C19H28N6O4
Molecular Weight	404.4634
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 08:04:31 GMT 2025` Edited by `admin` on `Wed Apr 02 08:04:31 GMT 2025`
Record UNII	HD11MX21BT
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Tegtociclib monohydrate

Common Name

English

PF-07104091 MONOHYDRATE

Preferred Name

English

Carbamic acid, N-(1-methylethyl)-, (1R,3S)-3-[5-[[[3-(methoxymethyl)-1-methyl-1H-pyrazol-5-yl]carbonyl]amino]-1H-pyrazol-3-yl]cyclopentyl ester, hydrate (1:1)

Common Name

English

Tagtociclib monohydrate

Common Name

English

(1R,3S)-3-[3-(y([3-(Methoxymethyl)-1-methyl-1H-pyrazol-5-yl]carbonyl)amino)-1H-pyrazol-5-yl]cyclopentyl propan-2-ylcarbamate monohydrate

Systematic Name

English

Code System Code Type Description

FDA UNII

HD11MX21BT

Created by admin on Wed Apr 02 08:04:31 GMT 2025 , Edited by admin on Wed Apr 02 08:04:31 GMT 2025

PRIMARY

SMS_ID

300000044120

Created by admin on Wed Apr 02 08:04:31 GMT 2025 , Edited by admin on Wed Apr 02 08:04:31 GMT 2025

PRIMARY

CAS

2733575-91-0

Created by admin on Wed Apr 02 08:04:31 GMT 2025 , Edited by admin on Wed Apr 02 08:04:31 GMT 2025

PRIMARY

PUBCHEM

154616421

Created by admin on Wed Apr 02 08:04:31 GMT 2025 , Edited by admin on Wed Apr 02 08:04:31 GMT 2025

PRIMARY

Related Record Type Details


					XBD0JF5EHJ

Tegtociclib

ACTIVE MOIETY

Amount: