9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid

C19H19N7O3 — CID 66799955

IUPAC9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid
SMILESCn1c(C(=O)O)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C19H19N7O3/c1-24-15-14(23-17(24)18(27)28)16(21-10-20-15)25-8-6-11(7-9-25)26-13-5-3-2-4-12(13)22-19(26)29/h2-5,10-11H,6-9H2,1H3,(H,22,29)(H,27,28)
InChIKeyLBVNYNKCWJXTRO-UHFFFAOYSA-N
MW393.41 g/mol
LogP1.55
Rot. Bonds3

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

9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid (PubChem CID 66799955) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid.

Molecular Properties

Compound Name9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid
PubChem CID66799955
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid
SMILESCn1c(C(=O)O)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C19H19N7O3/c1-24-15-14(23-17(24)18(27)28)16(21-10-20-15)25-8-6-11(7-9-25)26-13-5-3-2-4-12(13)22-19(26)29/h2-5,10-11H,6-9H2,1H3,(H,22,29)(H,27,28)
InChIKeyLBVNYNKCWJXTRO-UHFFFAOYSA-N
XLogP1.55
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-(1-phenylethyl)purine-8-carboxamide
CID 66802156
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
3-[1-(8-ethyl-9-methylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 66806622
N-[(3-fluorophenyl)methyl]-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 66802592
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
6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122047626
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515

Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid?
The IUPAC name of 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid (CID 66799955) is 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid.
What is the SMILES notation for 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid?
The canonical SMILES for 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid is Cn1c(C(=O)O)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid?
The InChIKey is LBVNYNKCWJXTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-24-15-14(23-17(24)18(27)28)16(21-10-20-15)25-8-6-11(7-9-25)26-13-5-3-2-4-12(13)22-19(26)29/h2-5,10-11H,6-9H2,1H3,(H,22,29)(H,27,28).
What are the key properties of 9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid?
9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxylic acid has a molecular weight of 393.41 g/mol, XLogP of 1.55, 3 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]purine-8-carboxylic acid is sourced from PubChem (CID 66799955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).