1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one

C31H36N10O — CID 117079027

IUPAC1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCn1c(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(CCN4CCCC4=O)c3n2)nc2ccccc21
InChIInChI=1S/C31H36N10O/c1-38-25-11-6-5-10-24(25)34-31(38)37-30-35-28(33-23-13-16-39(17-14-23)20-22-8-3-2-4-9-22)27-29(36-30)41(21-32-27)19-18-40-15-7-12-26(40)42/h2-6,8-11,21,23H,7,12-20H2,1H3,(H2,33,34,35,36,37)
InChIKeyYAISYWNDLJUIIB-UHFFFAOYSA-N
MW564.70 g/mol
LogP4.16
Rot. Bonds9

About 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117079027) has the molecular formula C31H36N10O and a molecular weight of 564.70 g/mol. Its IUPAC name is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117079027
Molecular FormulaC31H36N10O
Molecular Weight564.70 g/mol
Exact Mass564.31
IUPAC Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCn1c(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(CCN4CCCC4=O)c3n2)nc2ccccc21
InChIInChI=1S/C31H36N10O/c1-38-25-11-6-5-10-24(25)34-31(38)37-30-35-28(33-23-13-16-39(17-14-23)20-22-8-3-2-4-9-22)27-29(36-30)41(21-32-27)19-18-40-15-7-12-26(40)42/h2-6,8-11,21,23H,7,12-20H2,1H3,(H2,33,34,35,36,37)
InChIKeyYAISYWNDLJUIIB-UHFFFAOYSA-N
XLogP4.16
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one (CID 117079027) is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one is Cn1c(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(CCN4CCCC4=O)c3n2)nc2ccccc21.
What is the InChIKey of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is YAISYWNDLJUIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N10O/c1-38-25-11-6-5-10-24(25)34-31(38)37-30-35-28(33-23-13-16-39(17-14-23)20-22-8-3-2-4-9-22)27-29(36-30)41(21-32-27)19-18-40-15-7-12-26(40)42/h2-6,8-11,21,23H,7,12-20H2,1H3,(H2,33,34,35,36,37).
What are the key properties of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 564.70 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-[(1-methylbenzimidazol-2-yl)amino]purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117079027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).