1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile

C17H17N7O2 — CID 123299577

IUPAC1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile
SMILESN#CC1(n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CCCCC1
InChIInChI=1S/C17H17N7O2/c18-10-17(6-2-1-3-7-17)24-13-12(22-16(24)26)9-20-15(23-13)21-11-5-4-8-19-14(11)25/h4-5,8-9H,1-3,6-7H2,(H,19,25)(H,22,26)(H,20,21,23)
InChIKeyZHKNNCCBUFYVAN-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.73
Rot. Bonds3

About 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile

1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile (PubChem CID 123299577) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile
PubChem CID123299577
Molecular FormulaC17H17N7O2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile
SMILESN#CC1(n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CCCCC1
InChIInChI=1S/C17H17N7O2/c18-10-17(6-2-1-3-7-17)24-13-12(22-16(24)26)9-20-15(23-13)21-11-5-4-8-19-14(11)25/h4-5,8-9H,1-3,6-7H2,(H,19,25)(H,22,26)(H,20,21,23)
InChIKeyZHKNNCCBUFYVAN-UHFFFAOYSA-N
XLogP1.73
TPSA132.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
CID 71061374
1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile
CID 167163731
2-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexane-1-carbonitrile
CID 90218239
4-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-[(2-oxo-1H-pyridin-3-yl)amino]pyrimidine-5-carboxamide
CID 71245052
4-[7-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
CID 162717767
2-[(2-methoxy-3-pyridinyl)amino]-9-piperidin-4-yl-7H-purin-8-one
CID 141352684
N-(1H-pyrrol-2-yl)spiro[3,6,9,11,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine
CID 158308668
1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]cycloheptane-1-carbonitrile
CID 11439171
4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide
CID 58015971
N-(2-oxo-1H-pyridin-3-yl)prop-2-ynamide
CID 130614291
N-(2-oxo-1H-pyridin-3-yl)formamide
CID 21101580
1-(1H-pyrrol-2-yl)cyclopropane-1-carbonitrile
CID 83694235

Frequently Asked Questions

What is the IUPAC name of 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile (CID 123299577) is 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile is N#CC1(n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CCCCC1.
What is the InChIKey of 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile?
The InChIKey is ZHKNNCCBUFYVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c18-10-17(6-2-1-3-7-17)24-13-12(22-16(24)26)9-20-15(23-13)21-11-5-4-8-19-14(11)25/h4-5,8-9H,1-3,6-7H2,(H,19,25)(H,22,26)(H,20,21,23).
What are the key properties of 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile?
1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile has a molecular weight of 351.37 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 123299577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).