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

C32H36N10O — CID 117079938

IUPAC1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ccc(-n4ccnc4)cc3)nc21
InChIInChI=1S/C32H36N10O/c43-28-7-4-15-40(28)19-20-42-23-34-29-30(35-26-12-16-39(17-13-26)21-24-5-2-1-3-6-24)37-32(38-31(29)42)36-25-8-10-27(11-9-25)41-18-14-33-22-41/h1-3,5-6,8-11,14,18,22-23,26H,4,7,12-13,15-17,19-21H2,(H2,35,36,37,38)
InChIKeyBGNYCEXCFRFGHQ-UHFFFAOYSA-N
MW576.71 g/mol
LogP4.45
Rot. Bonds10

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

1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117079938) has the molecular formula C32H36N10O and a molecular weight of 576.71 g/mol. Its IUPAC name is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117079938
Molecular FormulaC32H36N10O
Molecular Weight576.71 g/mol
Exact Mass576.31
IUPAC Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ccc(-n4ccnc4)cc3)nc21
InChIInChI=1S/C32H36N10O/c43-28-7-4-15-40(28)19-20-42-23-34-29-30(35-26-12-16-39(17-13-26)21-24-5-2-1-3-6-24)37-32(38-31(29)42)36-25-8-10-27(11-9-25)41-18-14-33-22-41/h1-3,5-6,8-11,14,18,22-23,26H,4,7,12-13,15-17,19-21H2,(H2,35,36,37,38)
InChIKeyBGNYCEXCFRFGHQ-UHFFFAOYSA-N
XLogP4.45
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 54.45
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-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117079938) is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ccc(-n4ccnc4)cc3)nc21.
What is the InChIKey of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is BGNYCEXCFRFGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N10O/c43-28-7-4-15-40(28)19-20-42-23-34-29-30(35-26-12-16-39(17-13-26)21-24-5-2-1-3-6-24)37-32(38-31(29)42)36-25-8-10-27(11-9-25)41-18-14-33-22-41/h1-3,5-6,8-11,14,18,22-23,26H,4,7,12-13,15-17,19-21H2,(H2,35,36,37,38).
What are the key properties of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 576.71 g/mol, XLogP of 4.45, 10 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-(4-imidazol-1-ylanilino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117079938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).