1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

C21H27N7O2 — CID 117092163

IUPAC1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2nc3c(NCCCN4CCCC4=O)ncnc3n2C(C)C)cn1
InChIInChI=1S/C21H27N7O2/c1-14(2)28-20(15-7-8-16(30-3)23-12-15)26-18-19(24-13-25-21(18)28)22-9-5-11-27-10-4-6-17(27)29/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,22,24,25)
InChIKeyFXOSOBXFUKSRJQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.90
Rot. Bonds8

About 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117092163) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117092163
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2nc3c(NCCCN4CCCC4=O)ncnc3n2C(C)C)cn1
InChIInChI=1S/C21H27N7O2/c1-14(2)28-20(15-7-8-16(30-3)23-12-15)26-18-19(24-13-25-21(18)28)22-9-5-11-27-10-4-6-17(27)29/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,22,24,25)
InChIKeyFXOSOBXFUKSRJQ-UHFFFAOYSA-N
XLogP2.90
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[3-[(9-propan-2-yl-8-thiophen-2-ylpurin-6-yl)amino]propyl]pyrrolidin-2-one
CID 117089922
1-[3-[[4-methoxy-6-(6-methoxy-3-pyridinyl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117083958
2-(6-methoxy-3-pyridinyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-4-carboxamide
CID 117083693
1-[2-[2-(6-methoxy-3-pyridinyl)-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082665
1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
CID 2022681
1-[3-[[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 4580981
1-[3-[(5-methylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 154075459
1-[3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 4684625
4-[2-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 117081260
1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080647
8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine
CID 117091959
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117092163) is 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is COc1ccc(-c2nc3c(NCCCN4CCCC4=O)ncnc3n2C(C)C)cn1.
What is the InChIKey of 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is FXOSOBXFUKSRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-14(2)28-20(15-7-8-16(30-3)23-12-15)26-18-19(24-13-25-21(18)28)22-9-5-11-27-10-4-6-17(27)29/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,22,24,25).
What are the key properties of 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 409.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-(6-methoxy-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117092163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).