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

C20H23N9O — CID 117081234

IUPAC1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCn1c(Nc2nc(NCCCN3CCCC3=O)c3[nH]cnc3n2)nc2ccccc21
InChIInChI=1S/C20H23N9O/c1-28-14-7-3-2-6-13(14)24-20(28)27-19-25-17(16-18(26-19)23-12-22-16)21-9-5-11-29-10-4-8-15(29)30/h2-3,6-7,12H,4-5,8-11H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyXSUZIPGHUWLUSO-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.41
Rot. Bonds7

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

1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117081234) has the molecular formula C20H23N9O and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117081234
Molecular FormulaC20H23N9O
Molecular Weight405.47 g/mol
Exact Mass405.20
IUPAC Name1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCn1c(Nc2nc(NCCCN3CCCC3=O)c3[nH]cnc3n2)nc2ccccc21
InChIInChI=1S/C20H23N9O/c1-28-14-7-3-2-6-13(14)24-20(28)27-19-25-17(16-18(26-19)23-12-22-16)21-9-5-11-29-10-4-8-15(29)30/h2-3,6-7,12H,4-5,8-11H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyXSUZIPGHUWLUSO-UHFFFAOYSA-N
XLogP2.41
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[2-(pyrimidin-2-ylamino)-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080695
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
2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 117086804
N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-7H-purin-2-yl]benzamide
CID 117080069
1-[3-[(8-anilino-7H-purin-6-yl)amino]propyl]pyrrolidin-2-one
CID 117091724
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090692
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146288
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
2-N-methyl-6-N-(3-methylsulfinylpropyl)-7H-purine-2,6-diamine
CID 114786408
1-[3-[[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117091420
1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090151

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117081234) is 1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is Cn1c(Nc2nc(NCCCN3CCCC3=O)c3[nH]cnc3n2)nc2ccccc21.
What is the InChIKey of 1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is XSUZIPGHUWLUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O/c1-28-14-7-3-2-6-13(14)24-20(28)27-19-25-17(16-18(26-19)23-12-22-16)21-9-5-11-29-10-4-8-15(29)30/h2-3,6-7,12H,4-5,8-11H2,1H3,(H3,21,22,23,24,25,26,27).
What are the key properties of 1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 405.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117081234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).