1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one

C20H26N8O — CID 117090692

IUPAC1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1cnc2c(NCCCN3CCCC3=O)nc(Nc3ccncc3)nc21
InChIInChI=1S/C20H26N8O/c1-14(2)28-13-23-17-18(22-8-4-12-27-11-3-5-16(27)29)25-20(26-19(17)28)24-15-6-9-21-10-7-15/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H2,21,22,24,25,26)
InChIKeyAHKXDPNNCSATPC-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.97
Rot. Bonds8

About 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117090692) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117090692
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1cnc2c(NCCCN3CCCC3=O)nc(Nc3ccncc3)nc21
InChIInChI=1S/C20H26N8O/c1-14(2)28-13-23-17-18(22-8-4-12-27-11-3-5-16(27)29)25-20(26-19(17)28)24-15-6-9-21-10-7-15/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H2,21,22,24,25,26)
InChIKeyAHKXDPNNCSATPC-UHFFFAOYSA-N
XLogP2.97
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091293
1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117084307
1-[3-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117088721
1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080647
1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082553
1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081557
1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117085284
1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090151
1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080874
1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081849
1-[3-[[9-phenyl-2-(pyridin-3-ylmethylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117092103
9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080663

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117090692) is 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is CC(C)n1cnc2c(NCCCN3CCCC3=O)nc(Nc3ccncc3)nc21.
What is the InChIKey of 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is AHKXDPNNCSATPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-14(2)28-13-23-17-18(22-8-4-12-27-11-3-5-16(27)29)25-20(26-19(17)28)24-15-6-9-21-10-7-15/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H2,21,22,24,25,26).
What are the key properties of 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 394.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117090692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).