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

C32H40N10O — CID 117082371

IUPAC1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C32H40N10O/c43-28-10-6-14-40(28)19-22-42-24-34-29-30(35-26-11-15-38(16-12-26)23-25-7-2-1-3-8-25)36-32(37-31(29)42)41-20-17-39(18-21-41)27-9-4-5-13-33-27/h1-5,7-9,13,24,26H,6,10-12,14-23H2,(H,35,36,37)
InChIKeyIEUXOYRIIYFYIA-UHFFFAOYSA-N
MW580.74 g/mol
LogP3.25
Rot. Bonds9

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

1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117082371) has the molecular formula C32H40N10O and a molecular weight of 580.74 g/mol. Its IUPAC name is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117082371
Molecular FormulaC32H40N10O
Molecular Weight580.74 g/mol
Exact Mass580.34
IUPAC Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C32H40N10O/c43-28-10-6-14-40(28)19-22-42-24-34-29-30(35-26-11-15-38(16-12-26)23-25-7-2-1-3-8-25)36-32(37-31(29)42)41-20-17-39(18-21-41)27-9-4-5-13-33-27/h1-5,7-9,13,24,26H,6,10-12,14-23H2,(H,35,36,37)
InChIKeyIEUXOYRIIYFYIA-UHFFFAOYSA-N
XLogP3.25
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.74
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117082371) is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(c4ccccn4)CC3)nc21.
What is the InChIKey of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is IEUXOYRIIYFYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N10O/c43-28-10-6-14-40(28)19-22-42-24-34-29-30(35-26-11-15-38(16-12-26)23-25-7-2-1-3-8-25)36-32(37-31(29)42)41-20-17-39(18-21-41)27-9-4-5-13-33-27/h1-5,7-9,13,24,26H,6,10-12,14-23H2,(H,35,36,37).
What are the key properties of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 580.74 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 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-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117082371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).