9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

C17H19N7O3 — CID 71061703

IUPAC9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESCC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)C1
InChIInChI=1S/C17H19N7O3/c1-10(25)23-7-3-4-11(9-23)24-14-13(21-17(24)27)8-19-16(22-14)20-12-5-2-6-18-15(12)26/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,18,26)(H,21,27)(H,19,20,22)/t11-/m0/s1
InChIKeyDQLSPBJZXHVZAE-NSHDSACASA-N
MW369.39 g/mol
LogP0.73
Rot. Bonds3

About 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (PubChem CID 71061703) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
PubChem CID71061703
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESCC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)C1
InChIInChI=1S/C17H19N7O3/c1-10(25)23-7-3-4-11(9-23)24-14-13(21-17(24)27)8-19-16(22-14)20-12-5-2-6-18-15(12)26/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,18,26)(H,21,27)(H,19,20,22)/t11-/m0/s1
InChIKeyDQLSPBJZXHVZAE-NSHDSACASA-N
XLogP0.73
TPSA128.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (CID 71061703) is 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is CC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)C1.
What is the InChIKey of 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The InChIKey is DQLSPBJZXHVZAE-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N7O3/c1-10(25)23-7-3-4-11(9-23)24-14-13(21-17(24)27)8-19-16(22-14)20-12-5-2-6-18-15(12)26/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,18,26)(H,21,27)(H,19,20,22)/t11-/m0/s1.
What are the key properties of 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one has a molecular weight of 369.39 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-1-acetylpiperidin-3-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71061703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).