1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

C27H36N8O2 — CID 117081557

IUPAC1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1cnc2c(NCCCN3CCCC3=O)nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H36N8O2/c1-19(2)35-18-29-23-25(28-11-5-13-33-12-4-6-22(33)36)30-24(31-26(23)35)20-7-9-21(10-8-20)27(37)34-16-14-32(3)15-17-34/h7-10,18-19H,4-6,11-17H2,1-3H3,(H,28,30,31)
InChIKeyBNWWBPDVNNVCLE-UHFFFAOYSA-N
MW504.64 g/mol
LogP2.89
Rot. Bonds8

About 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117081557) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117081557
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1cnc2c(NCCCN3CCCC3=O)nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H36N8O2/c1-19(2)35-18-29-23-25(28-11-5-13-33-12-4-6-22(33)36)30-24(31-26(23)35)20-7-9-21(10-8-20)27(37)34-16-14-32(3)15-17-34/h7-10,18-19H,4-6,11-17H2,1-3H3,(H,28,30,31)
InChIKeyBNWWBPDVNNVCLE-UHFFFAOYSA-N
XLogP2.89
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080647
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079597
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090692
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
CID 117082227
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
CID 117080355
N-cyclopropyl-4-[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propylamino)purin-2-yl]benzamide
CID 117079484
N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
CID 117092000
1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117088721
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085522
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117081557) is 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is CC(C)n1cnc2c(NCCCN3CCCC3=O)nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is BNWWBPDVNNVCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-19(2)35-18-29-23-25(28-11-5-13-33-12-4-6-22(33)36)30-24(31-26(23)35)20-7-9-21(10-8-20)27(37)34-16-14-32(3)15-17-34/h7-10,18-19H,4-6,11-17H2,1-3H3,(H,28,30,31).
What are the key properties of 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 504.64 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117081557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).