9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

C17H20N6O3 — CID 71061783

IUPAC9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESCOC1CCC(n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CC1
InChIInChI=1S/C17H20N6O3/c1-26-11-6-4-10(5-7-11)23-14-13(21-17(23)25)9-19-16(22-14)20-12-3-2-8-18-15(12)24/h2-3,8-11H,4-7H2,1H3,(H,18,24)(H,21,25)(H,19,20,22)
InChIKeyVDPBFSPRLUKVJQ-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.68
Rot. Bonds4

About 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (PubChem CID 71061783) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
PubChem CID71061783
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESCOC1CCC(n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CC1
InChIInChI=1S/C17H20N6O3/c1-26-11-6-4-10(5-7-11)23-14-13(21-17(23)25)9-19-16(22-14)20-12-3-2-8-18-15(12)24/h2-3,8-11H,4-7H2,1H3,(H,18,24)(H,21,25)(H,19,20,22)
InChIKeyVDPBFSPRLUKVJQ-UHFFFAOYSA-N
XLogP1.68
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (CID 71061783) is 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is COC1CCC(n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CC1.
What is the InChIKey of 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The InChIKey is VDPBFSPRLUKVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-26-11-6-4-10(5-7-11)23-14-13(21-17(23)25)9-19-16(22-14)20-12-3-2-8-18-15(12)24/h2-3,8-11H,4-7H2,1H3,(H,18,24)(H,21,25)(H,19,20,22).
What are the key properties of 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one has a molecular weight of 356.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxycyclohexyl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71061783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).