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

C27H31N9O — CID 117080720

IUPAC1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3ccccc3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C27H31N9O/c37-23-10-6-12-34(23)15-18-36-20-30-24-25(29-19-21-7-2-1-3-8-21)31-27(32-26(24)36)35-16-13-33(14-17-35)22-9-4-5-11-28-22/h1-5,7-9,11,20H,6,10,12-19H2,(H,29,31,32)
InChIKeySBPSMDCLYDNACS-UHFFFAOYSA-N
MW497.61 g/mol
LogP2.78
Rot. Bonds8

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

1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117080720) has the molecular formula C27H31N9O and a molecular weight of 497.61 g/mol. Its IUPAC name is 1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117080720
Molecular FormulaC27H31N9O
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3ccccc3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C27H31N9O/c37-23-10-6-12-34(23)15-18-36-20-30-24-25(29-19-21-7-2-1-3-8-21)31-27(32-26(24)36)35-16-13-33(14-17-35)22-9-4-5-11-28-22/h1-5,7-9,11,20H,6,10,12-19H2,(H,29,31,32)
InChIKeySBPSMDCLYDNACS-UHFFFAOYSA-N
XLogP2.78
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117080720) is 1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCc3ccccc3)nc(N3CCN(c4ccccn4)CC3)nc21.
What is the InChIKey of 1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is SBPSMDCLYDNACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O/c37-23-10-6-12-34(23)15-18-36-20-30-24-25(29-19-21-7-2-1-3-8-21)31-27(32-26(24)36)35-16-13-33(14-17-35)22-9-4-5-11-28-22/h1-5,7-9,11,20H,6,10,12-19H2,(H,29,31,32).
What are the key properties of 1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 497.61 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(benzylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117080720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).