4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide

C27H31F2N9O2 — CID 44609227

IUPAC4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CC5CCC(C4)O5)nc32)CC1
InChIInChI=1S/C27H31F2N9O2/c1-34(2)27(39)35-11-9-16(10-12-35)37-15-30-21-23(37)32-26(36-13-17-7-8-18(14-36)40-17)33-24(21)38-20-6-4-3-5-19(20)31-25(38)22(28)29/h3-6,15-18,22H,7-14H2,1-2H3
InChIKeyFGKKWLLZVWQMDU-UHFFFAOYSA-N
MW551.60 g/mol
LogP3.79
Rot. Bonds4

About 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide

4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 44609227) has the molecular formula C27H31F2N9O2 and a molecular weight of 551.60 g/mol. Its IUPAC name is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID44609227
Molecular FormulaC27H31F2N9O2
Molecular Weight551.60 g/mol
Exact Mass551.26
IUPAC Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CC5CCC(C4)O5)nc32)CC1
InChIInChI=1S/C27H31F2N9O2/c1-34(2)27(39)35-11-9-16(10-12-35)37-15-30-21-23(37)32-26(36-13-17-7-8-18(14-36)40-17)33-24(21)38-20-6-4-3-5-19(20)31-25(38)22(28)29/h3-6,15-18,22H,7-14H2,1-2H3
InChIKeyFGKKWLLZVWQMDU-UHFFFAOYSA-N
XLogP3.79
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide (CID 44609227) is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CC5CCC(C4)O5)nc32)CC1.
What is the InChIKey of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is FGKKWLLZVWQMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N9O2/c1-34(2)27(39)35-11-9-16(10-12-35)37-15-30-21-23(37)32-26(36-13-17-7-8-18(14-36)40-17)33-24(21)38-20-6-4-3-5-19(20)31-25(38)22(28)29/h3-6,15-18,22H,7-14H2,1-2H3.
What are the key properties of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide?
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 44609227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).