4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide

C25H29F2N9O2 — CID 51347578

IUPAC4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C25H29F2N9O2/c1-32(2)25(37)34-9-7-16(8-10-34)35-15-28-19-21(35)30-24(33-11-13-38-14-12-33)31-22(19)36-18-6-4-3-5-17(18)29-23(36)20(26)27/h3-6,15-16,20H,7-14H2,1-2H3
InChIKeyZTXBTAVBVHYPQC-UHFFFAOYSA-N
MW525.56 g/mol
LogP3.26
Rot. Bonds4

About 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide

4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 51347578) has the molecular formula C25H29F2N9O2 and a molecular weight of 525.56 g/mol. Its IUPAC name is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID51347578
Molecular FormulaC25H29F2N9O2
Molecular Weight525.56 g/mol
Exact Mass525.24
IUPAC Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C25H29F2N9O2/c1-32(2)25(37)34-9-7-16(8-10-34)35-15-28-19-21(35)30-24(33-11-13-38-14-12-33)31-22(19)36-18-6-4-3-5-17(18)29-23(36)20(26)27/h3-6,15-16,20H,7-14H2,1-2H3
InChIKeyZTXBTAVBVHYPQC-UHFFFAOYSA-N
XLogP3.26
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 75628287
(2R)-1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 51347727
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
CID 51347725
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955443
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-(2-piperazin-1-ylethyl)purin-2-yl]morpholine
CID 58285266
methyl 2-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)purin-9-yl]propanoate
CID 58285237
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-5,6-dihydropyrimido[4,5-b]azepin-9-yl]piperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
CID 143924316
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 71527009
N,N-dimethyl-4-[6-[2-[(3-methylphenyl)methylidene]hydrazinyl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxamide
CID 175967256
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-8,9-dihydro-7H-purin-2-yl]morpholine
CID 123877201
3-(6-hydrazinyl-2-morpholin-4-ylpurin-9-yl)-N,N-dimethylazetidine-1-carboxamide
CID 170775454
(2S)-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(methylamino)propan-1-one
CID 71527008

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide (CID 51347578) is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(n2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is ZTXBTAVBVHYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N9O2/c1-32(2)25(37)34-9-7-16(8-10-34)35-15-28-19-21(35)30-24(33-11-13-38-14-12-33)31-22(19)36-18-6-4-3-5-17(18)29-23(36)20(26)27/h3-6,15-16,20H,7-14H2,1-2H3.
What are the key properties of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide?
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 525.56 g/mol, XLogP of 3.26, 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-morpholin-4-ylpurin-9-yl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 51347578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).