1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one

C16H19N9O — CID 117080695

IUPAC1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ncccn2)nc2nc[nH]c12
InChIInChI=1S/C16H19N9O/c26-11-4-1-8-25(11)9-3-7-17-13-12-14(21-10-20-12)23-16(22-13)24-15-18-5-2-6-19-15/h2,5-6,10H,1,3-4,7-9H2,(H3,17,18,19,20,21,22,23,24)
InChIKeyKZWJPKKVSMFAPU-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.31
Rot. Bonds7

About 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117080695) has the molecular formula C16H19N9O and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117080695
Molecular FormulaC16H19N9O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ncccn2)nc2nc[nH]c12
InChIInChI=1S/C16H19N9O/c26-11-4-1-8-25(11)9-3-7-17-13-12-14(21-10-20-12)23-16(22-13)24-15-18-5-2-6-19-15/h2,5-6,10H,1,3-4,7-9H2,(H3,17,18,19,20,21,22,23,24)
InChIKeyKZWJPKKVSMFAPU-UHFFFAOYSA-N
XLogP1.31
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081234
1-[3-[[2-(3,4,5-trimethoxyanilino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080908
1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117078992
1-[3-[[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117091420
N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-7H-purin-2-yl]benzamide
CID 117080069
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one
CID 117091724
1-[3-[[8-(quinolin-6-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117084800
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090692
1-[3-([1,3]oxazolo[4,5-b]pyridin-2-ylamino)propyl]pyrrolidin-2-one
CID 110244926
1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 10365970

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117080695) is 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2ncccn2)nc2nc[nH]c12.
What is the InChIKey of 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is KZWJPKKVSMFAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O/c26-11-4-1-8-25(11)9-3-7-17-13-12-14(21-10-20-12)23-16(22-13)24-15-18-5-2-6-19-15/h2,5-6,10H,1,3-4,7-9H2,(H3,17,18,19,20,21,22,23,24).
What are the key properties of 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 353.39 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117080695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).