9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide

C27H28N8O2 — CID 66802156

IUPAC9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide
SMILESCC(NC(=O)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C)c1ccccc1
InChIInChI=1S/C27H28N8O2/c1-17(18-8-4-3-5-9-18)30-26(36)25-32-22-23(33(25)2)28-16-29-24(22)34-14-12-19(13-15-34)35-21-11-7-6-10-20(21)31-27(35)37/h3-11,16-17,19H,12-15H2,1-2H3,(H,30,36)(H,31,37)
InChIKeyKURKBNBVKUKERC-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.34
Rot. Bonds5

About 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide

9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide (PubChem CID 66802156) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide.

Molecular Properties

Compound Name9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide
PubChem CID66802156
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide
SMILESCC(NC(=O)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C)c1ccccc1
InChIInChI=1S/C27H28N8O2/c1-17(18-8-4-3-5-9-18)30-26(36)25-32-22-23(33(25)2)28-16-29-24(22)34-14-12-19(13-15-34)35-21-11-7-6-10-20(21)31-27(35)37/h3-11,16-17,19H,12-15H2,1-2H3,(H,30,36)(H,31,37)
InChIKeyKURKBNBVKUKERC-UHFFFAOYSA-N
XLogP3.34
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide with MolForge

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Related Compounds

9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid
CID 66799955
N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 56948204
N-(4-hydroxycyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 66803964
3-[1-[8-(3-fluoropyrrolidine-1-carbonyl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 77169433
N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 66802592
3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 66806622
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-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 123846897
3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 66803895
methyl 1-[9-methyl-8-(1-methylpyrazol-4-yl)purin-6-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
CID 77453522
6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)-7H-purine-8-carboxamide
CID 123921983

Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide?
The IUPAC name of 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide (CID 66802156) is 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide.
What is the SMILES notation for 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide?
The canonical SMILES for 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide is CC(NC(=O)c1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C)c1ccccc1.
What is the InChIKey of 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide?
The InChIKey is KURKBNBVKUKERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-17(18-8-4-3-5-9-18)30-26(36)25-32-22-23(33(25)2)28-16-29-24(22)34-14-12-19(13-15-34)35-21-11-7-6-10-20(21)31-27(35)37/h3-11,16-17,19H,12-15H2,1-2H3,(H,30,36)(H,31,37).
What are the key properties of 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide?
9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide is sourced from PubChem (CID 66802156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).