9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

C17H26N6O — CID 42606637

IUPAC9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1CC1CCCCC1
InChIInChI=1S/C17H26N6O/c24-17-21-14-10-20-16(19-9-13-6-7-18-8-13)22-15(14)23(17)11-12-4-2-1-3-5-12/h10,12-13,18H,1-9,11H2,(H,21,24)(H,19,20,22)/t13-/m1/s1
InChIKeyNQOZBIPYURMAGP-CYBMUJFWSA-N
MW330.44 g/mol
LogP1.72
Rot. Bonds5

About 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (PubChem CID 42606637) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
PubChem CID42606637
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1CC1CCCCC1
InChIInChI=1S/C17H26N6O/c24-17-21-14-10-20-16(19-9-13-6-7-18-8-13)22-15(14)23(17)11-12-4-2-1-3-5-12/h10,12-13,18H,1-9,11H2,(H,21,24)(H,19,20,22)/t13-/m1/s1
InChIKeyNQOZBIPYURMAGP-CYBMUJFWSA-N
XLogP1.72
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-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-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The IUPAC name of 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (CID 42606637) is 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.
What is the SMILES notation for 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The canonical SMILES for 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is O=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1CC1CCCCC1.
What is the InChIKey of 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The InChIKey is NQOZBIPYURMAGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N6O/c24-17-21-14-10-20-16(19-9-13-6-7-18-8-13)22-15(14)23(17)11-12-4-2-1-3-5-12/h10,12-13,18H,1-9,11H2,(H,21,24)(H,19,20,22)/t13-/m1/s1.
What are the key properties of 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one has a molecular weight of 330.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is sourced from PubChem (CID 42606637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).