3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C21H21N9O2 — CID 66802307

IUPAC3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1nnc(-c2nc3c(N4CCC(n5c(=O)[nH]c6ccccc65)CC4)ncnc3n2C)o1
InChIInChI=1S/C21H21N9O2/c1-12-26-27-20(32-12)19-25-16-17(28(19)2)22-11-23-18(16)29-9-7-13(8-10-29)30-15-6-4-3-5-14(15)24-21(30)31/h3-6,11,13H,7-10H2,1-2H3,(H,24,31)
InChIKeyBIXXLDVKKANKGH-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.21
Rot. Bonds3

About 3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 66802307) has the molecular formula C21H21N9O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID66802307
Molecular FormulaC21H21N9O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1nnc(-c2nc3c(N4CCC(n5c(=O)[nH]c6ccccc65)CC4)ncnc3n2C)o1
InChIInChI=1S/C21H21N9O2/c1-12-26-27-20(32-12)19-25-16-17(28(19)2)22-11-23-18(16)29-9-7-13(8-10-29)30-15-6-4-3-5-14(15)24-21(30)31/h3-6,11,13H,7-10H2,1-2H3,(H,24,31)
InChIKeyBIXXLDVKKANKGH-UHFFFAOYSA-N
XLogP2.21
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-(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-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 66803895
N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 56948204
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
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-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 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) is 3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1nnc(-c2nc3c(N4CCC(n5c(=O)[nH]c6ccccc65)CC4)ncnc3n2C)o1.
What is the InChIKey of 3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BIXXLDVKKANKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O2/c1-12-26-27-20(32-12)19-25-16-17(28(19)2)22-11-23-18(16)29-9-7-13(8-10-29)30-15-6-4-3-5-14(15)24-21(30)31/h3-6,11,13H,7-10H2,1-2H3,(H,24,31).
What are the key properties of 3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 431.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[9-methyl-8-(5-methyl-1,3,4-oxadiazol-2-yl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66802307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).