N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C24H27F3N6 — CID 168772246

IUPACN-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3c[nH]c4nc(NCC5CCC(F)(F)CC5)ncc34)cc2n1C(C)C
InChIInChI=1S/C24H27F3N6/c1-13(2)33-14(3)31-21-19(25)8-16(9-20(21)33)17-11-28-22-18(17)12-30-23(32-22)29-10-15-4-6-24(26,27)7-5-15/h8-9,11-13,15H,4-7,10H2,1-3H3,(H2,28,29,30,32)
InChIKeyCFSZQCCRAFRKFG-UHFFFAOYSA-N
MW456.52 g/mol
LogP6.24
Rot. Bonds5

About N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168772246) has the molecular formula C24H27F3N6 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168772246
Molecular FormulaC24H27F3N6
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3c[nH]c4nc(NCC5CCC(F)(F)CC5)ncc34)cc2n1C(C)C
InChIInChI=1S/C24H27F3N6/c1-13(2)33-14(3)31-21-19(25)8-16(9-20(21)33)17-11-28-22-18(17)12-30-23(32-22)29-10-15-4-6-24(26,27)7-5-15/h8-9,11-13,15H,4-7,10H2,1-3H3,(H2,28,29,30,32)
InChIKeyCFSZQCCRAFRKFG-UHFFFAOYSA-N
XLogP6.24
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773196
5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773625
N-[(1-fluorocyclobutyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773885
N-(2,2-dimethylpropyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773323
5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773612
N-[(1-methylcyclopropyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168774035
N-(2,2-difluoropropyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772913
N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773260
N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773020
5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 171661447
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-methylpyridin-2-amine
CID 135162251
N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773223

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168772246) is N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3c[nH]c4nc(NCC5CCC(F)(F)CC5)ncc34)cc2n1C(C)C.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is CFSZQCCRAFRKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6/c1-13(2)33-14(3)31-21-19(25)8-16(9-20(21)33)17-11-28-22-18(17)12-30-23(32-22)29-10-15-4-6-24(26,27)7-5-15/h8-9,11-13,15H,4-7,10H2,1-3H3,(H2,28,29,30,32).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 456.52 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168772246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).