6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one

C24H32ClFN6O2 — CID 135385981

IUPAC6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one
SMILESC[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3cc4c(cc3F)n(C)c(=O)n4CCC(C)(C)O)n2)C1
InChIInChI=1S/C24H32ClFN6O2/c1-14-8-15(2)13-31(12-14)22-27-11-16(25)21(29-22)28-18-10-20-19(9-17(18)26)30(5)23(33)32(20)7-6-24(3,4)34/h9-11,14-15,34H,6-8,12-13H2,1-5H3,(H,27,28,29)/t14-,15+
InChIKeyJMIVZBSJNCLDOE-GASCZTMLSA-N
MW491.01 g/mol
LogP4.31
Rot. Bonds6

About 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one

6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one (PubChem CID 135385981) has the molecular formula C24H32ClFN6O2 and a molecular weight of 491.01 g/mol. Its IUPAC name is 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one
PubChem CID135385981
Molecular FormulaC24H32ClFN6O2
Molecular Weight491.01 g/mol
Exact Mass490.23
IUPAC Name6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one
SMILESC[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3cc4c(cc3F)n(C)c(=O)n4CCC(C)(C)O)n2)C1
InChIInChI=1S/C24H32ClFN6O2/c1-14-8-15(2)13-31(12-14)22-27-11-16(25)21(29-22)28-18-10-20-19(9-17(18)26)30(5)23(33)32(20)7-6-24(3,4)34/h9-11,14-15,34H,6-8,12-13H2,1-5H3,(H,27,28,29)/t14-,15+
InChIKeyJMIVZBSJNCLDOE-GASCZTMLSA-N
XLogP4.31
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one 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 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one?
The IUPAC name of 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one (CID 135385981) is 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one is C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3cc4c(cc3F)n(C)c(=O)n4CCC(C)(C)O)n2)C1.
What is the InChIKey of 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one?
The InChIKey is JMIVZBSJNCLDOE-GASCZTMLSA-N. The full InChI is InChI=1S/C24H32ClFN6O2/c1-14-8-15(2)13-31(12-14)22-27-11-16(25)21(29-22)28-18-10-20-19(9-17(18)26)30(5)23(33)32(20)7-6-24(3,4)34/h9-11,14-15,34H,6-8,12-13H2,1-5H3,(H,27,28,29)/t14-,15+.
What are the key properties of 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one?
6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one has a molecular weight of 491.01 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-fluoro-1-(3-hydroxy-3-methylbutyl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 135385981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).