3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C36H43ClN10O4 — CID 177008806

IUPAC3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)C[C@H](C)N1c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIInChI=1S/C36H43ClN10O4/c1-20-18-45(23-8-9-24-28(16-23)44(6)42-31(24)25-10-12-30(48)40-33(25)49)19-21(2)47(20)34-38-17-26(37)32(41-34)39-22-7-11-27-29(15-22)46(35(50)43(27)5)14-13-36(3,4)51/h7-9,11,15-17,20-21,25,51H,10,12-14,18-19H2,1-6H3,(H,38,39,41)(H,40,48,49)/t20-,21+,25?
InChIKeyYWUJZCDXSSNBQL-KEVCNVLYSA-N
MW715.26 g/mol
LogP4.20
Rot. Bonds8

About 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 177008806) has the molecular formula C36H43ClN10O4 and a molecular weight of 715.26 g/mol. Its IUPAC name is 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID177008806
Molecular FormulaC36H43ClN10O4
Molecular Weight715.26 g/mol
Exact Mass714.32
IUPAC Name3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)C[C@H](C)N1c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIInChI=1S/C36H43ClN10O4/c1-20-18-45(23-8-9-24-28(16-23)44(6)42-31(24)25-10-12-30(48)40-33(25)49)19-21(2)47(20)34-38-17-26(37)32(41-34)39-22-7-11-27-29(15-22)46(35(50)43(27)5)14-13-36(3,4)51/h7-9,11,15-17,20-21,25,51H,10,12-14,18-19H2,1-6H3,(H,38,39,41)(H,40,48,49)/t20-,21+,25?
InChIKeyYWUJZCDXSSNBQL-KEVCNVLYSA-N
XLogP4.20
TPSA155.44 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.26
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 177008806) is 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@@H]1CN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)C[C@H](C)N1c1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1.
What is the InChIKey of 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is YWUJZCDXSSNBQL-KEVCNVLYSA-N. The full InChI is InChI=1S/C36H43ClN10O4/c1-20-18-45(23-8-9-24-28(16-23)44(6)42-31(24)25-10-12-30(48)40-33(25)49)19-21(2)47(20)34-38-17-26(37)32(41-34)39-22-7-11-27-29(15-22)46(35(50)43(27)5)14-13-36(3,4)51/h7-9,11,15-17,20-21,25,51H,10,12-14,18-19H2,1-6H3,(H,38,39,41)(H,40,48,49)/t20-,21+,25?.
What are the key properties of 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 715.26 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177008806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).