1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one

C32H40N8O4 — CID 117080041

IUPAC1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCOc1cc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(CCN4CCCC4=O)c3n2)cc(OC)c1OC
InChIInChI=1S/C32H40N8O4/c1-42-25-18-24(19-26(43-2)29(25)44-3)35-32-36-30(34-23-11-14-38(15-12-23)20-22-8-5-4-6-9-22)28-31(37-32)40(21-33-28)17-16-39-13-7-10-27(39)41/h4-6,8-9,18-19,21,23H,7,10-17,20H2,1-3H3,(H2,34,35,36,37)
InChIKeyWPWBYCSXWDGBOF-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.29
Rot. Bonds12

About 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117080041) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117080041
Molecular FormulaC32H40N8O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCOc1cc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(CCN4CCCC4=O)c3n2)cc(OC)c1OC
InChIInChI=1S/C32H40N8O4/c1-42-25-18-24(19-26(43-2)29(25)44-3)35-32-36-30(34-23-11-14-38(15-12-23)20-22-8-5-4-6-9-22)28-31(37-32)40(21-33-28)17-16-39-13-7-10-27(39)41/h4-6,8-9,18-19,21,23H,7,10-17,20H2,1-3H3,(H2,34,35,36,37)
InChIKeyWPWBYCSXWDGBOF-UHFFFAOYSA-N
XLogP4.29
TPSA118.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117080041) is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one is COc1cc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(CCN4CCCC4=O)c3n2)cc(OC)c1OC.
What is the InChIKey of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is WPWBYCSXWDGBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-42-25-18-24(19-26(43-2)29(25)44-3)35-32-36-30(34-23-11-14-38(15-12-23)20-22-8-5-4-6-9-22)28-31(37-32)40(21-33-28)17-16-39-13-7-10-27(39)41/h4-6,8-9,18-19,21,23H,7,10-17,20H2,1-3H3,(H2,34,35,36,37).
What are the key properties of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 600.72 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117080041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).