N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C28H36FN7O — CID 168773020

IUPACN-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOC1CCC(Nc2ncc3c(-c4cc(F)c5nc(C)n(C6CCN(C)CC6)c5c4)c[nH]c3n2)CC1
InChIInChI=1S/C28H36FN7O/c1-4-37-21-7-5-19(6-8-21)33-28-31-16-23-22(15-30-27(23)34-28)18-13-24(29)26-25(14-18)36(17(2)32-26)20-9-11-35(3)12-10-20/h13-16,19-21H,4-12H2,1-3H3,(H2,30,31,33,34)
InChIKeyKOXCLCYYBHZTPJ-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.45
Rot. Bonds6

About N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168773020) has the molecular formula C28H36FN7O and a molecular weight of 505.64 g/mol. Its IUPAC name is N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168773020
Molecular FormulaC28H36FN7O
Molecular Weight505.64 g/mol
Exact Mass505.30
IUPAC NameN-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOC1CCC(Nc2ncc3c(-c4cc(F)c5nc(C)n(C6CCN(C)CC6)c5c4)c[nH]c3n2)CC1
InChIInChI=1S/C28H36FN7O/c1-4-37-21-7-5-19(6-8-21)33-28-31-16-23-22(15-30-27(23)34-28)18-13-24(29)26-25(14-18)36(17(2)32-26)20-9-11-35(3)12-10-20/h13-16,19-21H,4-12H2,1-3H3,(H2,30,31,33,34)
InChIKeyKOXCLCYYBHZTPJ-UHFFFAOYSA-N
XLogP5.45
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

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-(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
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
5-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(1-methylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773129
[3-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
CID 168774027
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
[4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 168772615
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
1-[7-[[5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 168773392
N-ethyl-5-(8-fluoro-3-methylimidazo[1,2-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773166
N-(4-methoxycyclohexyl)-5-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 168774063
N-(2,2-difluoroethyl)-5-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 168772563

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 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) is N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCOC1CCC(Nc2ncc3c(-c4cc(F)c5nc(C)n(C6CCN(C)CC6)c5c4)c[nH]c3n2)CC1.
What is the InChIKey of N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KOXCLCYYBHZTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O/c1-4-37-21-7-5-19(6-8-21)33-28-31-16-23-22(15-30-27(23)34-28)18-13-24(29)26-25(14-18)36(17(2)32-26)20-9-11-35(3)12-10-20/h13-16,19-21H,4-12H2,1-3H3,(H2,30,31,33,34).
What are the key properties of N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 505.64 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxycyclohexyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168773020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).