9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine

C24H26F2N10 — CID 153362453

IUPAC9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine
SMILESCc1cc2nc(CNc3nc(N4CCCCC4)nc4c3ncn4-c3cnn(C(F)F)c3)[nH]c2cc1C
InChIInChI=1S/C24H26F2N10/c1-14-8-17-18(9-15(14)2)31-19(30-17)11-27-21-20-22(33-24(32-21)34-6-4-3-5-7-34)35(13-28-20)16-10-29-36(12-16)23(25)26/h8-10,12-13,23H,3-7,11H2,1-2H3,(H,30,31)(H,27,32,33)
InChIKeyPDIKXQRVRAXKMD-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.50
Rot. Bonds6

About 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine

9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine (PubChem CID 153362453) has the molecular formula C24H26F2N10 and a molecular weight of 492.54 g/mol. Its IUPAC name is 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine.

Molecular Properties

Compound Name9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine
PubChem CID153362453
Molecular FormulaC24H26F2N10
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine
SMILESCc1cc2nc(CNc3nc(N4CCCCC4)nc4c3ncn4-c3cnn(C(F)F)c3)[nH]c2cc1C
InChIInChI=1S/C24H26F2N10/c1-14-8-17-18(9-15(14)2)31-19(30-17)11-27-21-20-22(33-24(32-21)34-6-4-3-5-7-34)35(13-28-20)16-10-29-36(12-16)23(25)26/h8-10,12-13,23H,3-7,11H2,1-2H3,(H,30,31)(H,27,32,33)
InChIKeyPDIKXQRVRAXKMD-UHFFFAOYSA-N
XLogP4.50
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(3R)-4-[6-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]morpholin-3-yl]methanol
CID 146242016
2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine
CID 118410521
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444
N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 160831908
benzyl N-[11-[[6-chloro-2-[[[9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazol-5-yl]amino]undecyl]carbamate
CID 175442305
9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 78333447
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-ethyl-2-[4-(1-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]purin-6-amine
CID 177309264
(3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol
CID 70679336
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 56947186
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine
CID 146254109
N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 73265156
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634

Frequently Asked Questions

What is the IUPAC name of 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine?
The IUPAC name of 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine (CID 153362453) is 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine.
What is the SMILES notation for 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine?
The canonical SMILES for 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine is Cc1cc2nc(CNc3nc(N4CCCCC4)nc4c3ncn4-c3cnn(C(F)F)c3)[nH]c2cc1C.
What is the InChIKey of 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine?
The InChIKey is PDIKXQRVRAXKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N10/c1-14-8-17-18(9-15(14)2)31-19(30-17)11-27-21-20-22(33-24(32-21)34-6-4-3-5-7-34)35(13-28-20)16-10-29-36(12-16)23(25)26/h8-10,12-13,23H,3-7,11H2,1-2H3,(H,30,31)(H,27,32,33).
What are the key properties of 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine?
9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine has a molecular weight of 492.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine is sourced from PubChem (CID 153362453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).