Tuspetinib monohydrate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H33ClN6.H2O
Molecular Weight	519.081
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.C[C@H]1CN(CC2=CC(=CC(NC3=NC=C(Cl)C(=N3)C4=CNC5=C4C=CC(C)=C5)=C2)C6CC6)C[C@@H](C)N1

InChI

InChIKey=ZBXHRUUVJWPXCW-AQDIUKAZSA-N

InChI=1S/C29H33ClN6.H2O/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36;/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35);1H2/t18-,19+;

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	C29H33ClN6
Molecular Weight	501.066
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 `Sat Dec 16 14:50:59 UTC 2023` Edited by `admin` on `Sat Dec 16 14:50:59 UTC 2023`
Record UNII	1YT25M37WR
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Tuspetinib monohydrate

Common Name

English

HM-43239 MONOHYDRATE

Code

English

5-chloro-N-(3-cyclopropyl-5-{[(3R,5S)-dimethylpiperazin-1-yl]methyl}phenyl)-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-amine monohydrate

Systematic Name

English

HM43239 MONOHYDRATE

Code

English

2-Pyrimidinamine, 5-chloro-N-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethyl-1-piperazinyl]methyl]phenyl]-4-(6-methyl-1H-indol-3-yl)-, hydrate (1:1), rel-

Systematic Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

657918