1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

C21H27N7O — CID 117080647

IUPAC1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1cnc2c(NCCCN3CCCC3=O)nc(-c3cccc(N)c3)nc21
InChIInChI=1S/C21H27N7O/c1-14(2)28-13-24-18-20(23-9-5-11-27-10-4-8-17(27)29)25-19(26-21(18)28)15-6-3-7-16(22)12-15/h3,6-7,12-14H,4-5,8-11,22H2,1-2H3,(H,23,25,26)
InChIKeyQBSQVJXIWVBVGP-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.08
Rot. Bonds7

About 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117080647) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117080647
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1cnc2c(NCCCN3CCCC3=O)nc(-c3cccc(N)c3)nc21
InChIInChI=1S/C21H27N7O/c1-14(2)28-13-24-18-20(23-9-5-11-27-10-4-8-17(27)29)25-19(26-21(18)28)15-6-3-7-16(22)12-15/h3,6-7,12-14H,4-5,8-11,22H2,1-2H3,(H,23,25,26)
InChIKeyQBSQVJXIWVBVGP-UHFFFAOYSA-N
XLogP3.08
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081557
2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol
CID 117080503
1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117081764
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090692
1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117088721
1-[2-[2-(3-acetylphenyl)-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117087785
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
CID 117082227
1-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]imidazolidin-2-one
CID 59408939
1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086122
1-[3-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 56760644
4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
CID 117080355
1-[2-[2-(6-methoxy-3-pyridinyl)-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082665

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117080647) is 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is CC(C)n1cnc2c(NCCCN3CCCC3=O)nc(-c3cccc(N)c3)nc21.
What is the InChIKey of 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is QBSQVJXIWVBVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-14(2)28-13-24-18-20(23-9-5-11-27-10-4-8-17(27)29)25-19(26-21(18)28)15-6-3-7-16(22)12-15/h3,6-7,12-14H,4-5,8-11,22H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 393.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117080647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).