3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H21F3N8O — CID 66803895

IUPAC3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C24H21F3N8O/c1-33-20(14-6-7-18(28-12-14)24(25,26)27)32-19-21(33)29-13-30-22(19)34-10-8-15(9-11-34)35-17-5-3-2-4-16(17)31-23(35)36/h2-7,12-13,15H,8-11H2,1H3,(H,31,36)
InChIKeyCWSHLOXRCNAXTK-UHFFFAOYSA-N
MW494.48 g/mol
LogP3.93
Rot. Bonds3

About 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 66803895) has the molecular formula C24H21F3N8O and a molecular weight of 494.48 g/mol. Its IUPAC name is 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID66803895
Molecular FormulaC24H21F3N8O
Molecular Weight494.48 g/mol
Exact Mass494.18
IUPAC Name3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C24H21F3N8O/c1-33-20(14-6-7-18(28-12-14)24(25,26)27)32-19-21(33)29-13-30-22(19)34-10-8-15(9-11-34)35-17-5-3-2-4-16(17)31-23(35)36/h2-7,12-13,15H,8-11H2,1H3,(H,31,36)
InChIKeyCWSHLOXRCNAXTK-UHFFFAOYSA-N
XLogP3.93
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[9-methyl-8-(1,3-oxazol-4-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 66799951
3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 66802307
3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 66806622
9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid
CID 66799955
3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 123846897
3-[1-[8-(3-fluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 77169433
N-(4-hydroxycyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 66803964
N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 56948204
9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide
CID 66802156
N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 66802592
methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
CID 77453522
1-[1-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one
CID 158614459

Frequently Asked Questions

What is the IUPAC name of 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 66803895) is 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is Cn1c(-c2ccc(C(F)(F)F)nc2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CWSHLOXRCNAXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O/c1-33-20(14-6-7-18(28-12-14)24(25,26)27)32-19-21(33)29-13-30-22(19)34-10-8-15(9-11-34)35-17-5-3-2-4-16(17)31-23(35)36/h2-7,12-13,15H,8-11H2,1H3,(H,31,36).
What are the key properties of 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 494.48 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66803895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).