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

C28H33N9O2 — CID 117091294

IUPAC1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C28H33N9O2/c38-22-8-6-21(7-9-22)10-12-30-26-25-27(37(20-31-25)19-16-35-13-3-5-24(35)39)33-28(32-26)36-17-14-34(15-18-36)23-4-1-2-11-29-23/h1-2,4,6-9,11,20,38H,3,5,10,12-19H2,(H,30,32,33)
InChIKeyVKIBPPPFNPMJAA-UHFFFAOYSA-N
MW527.63 g/mol
LogP2.53
Rot. Bonds9

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

1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117091294) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117091294
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Name1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C28H33N9O2/c38-22-8-6-21(7-9-22)10-12-30-26-25-27(37(20-31-25)19-16-35-13-3-5-24(35)39)33-28(32-26)36-17-14-34(15-18-36)23-4-1-2-11-29-23/h1-2,4,6-9,11,20,38H,3,5,10,12-19H2,(H,30,32,33)
InChIKeyVKIBPPPFNPMJAA-UHFFFAOYSA-N
XLogP2.53
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117091294) is 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(N3CCN(c4ccccn4)CC3)nc21.
What is the InChIKey of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is VKIBPPPFNPMJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c38-22-8-6-21(7-9-22)10-12-30-26-25-27(37(20-31-25)19-16-35-13-3-5-24(35)39)33-28(32-26)36-17-14-34(15-18-36)23-4-1-2-11-29-23/h1-2,4,6-9,11,20,38H,3,5,10,12-19H2,(H,30,32,33).
What are the key properties of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 527.63 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117091294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).