3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one

C20H23N7O — CID 66806622

IUPAC3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCc1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C
InChIInChI=1S/C20H23N7O/c1-3-16-24-17-18(25(16)2)21-12-22-19(17)26-10-8-13(9-11-26)27-15-7-5-4-6-14(15)23-20(27)28/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,28)
InChIKeyBMZJPYSBQDNDIQ-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.41
Rot. Bonds3

About 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 66806622) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID66806622
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCc1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C
InChIInChI=1S/C20H23N7O/c1-3-16-24-17-18(25(16)2)21-12-22-19(17)26-10-8-13(9-11-26)27-15-7-5-4-6-14(15)23-20(27)28/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,28)
InChIKeyBMZJPYSBQDNDIQ-UHFFFAOYSA-N
XLogP2.41
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 56948204
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
3-[1-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 66803895
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
6-[4-(2,3-dihydrobenzimidazol-1-yl)piperidin-1-yl]-8-ethyl-9-methylpurine
CID 123318235
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515

Frequently Asked Questions

What is the IUPAC name of 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 66806622) is 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one is CCc1nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc2n1C.
What is the InChIKey of 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BMZJPYSBQDNDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-3-16-24-17-18(25(16)2)21-12-22-19(17)26-10-8-13(9-11-26)27-15-7-5-4-6-14(15)23-20(27)28/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,28).
What are the key properties of 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 377.45 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66806622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).