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

C29H35N9O2 — CID 117081559

IUPAC1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3CCN2CCCC2=O)cc1
InChIInChI=1S/C29H35N9O2/c1-40-23-9-7-22(8-10-23)11-13-31-27-26-28(38(21-32-26)20-17-36-14-4-6-25(36)39)34-29(33-27)37-18-15-35(16-19-37)24-5-2-3-12-30-24/h2-3,5,7-10,12,21H,4,6,11,13-20H2,1H3,(H,31,33,34)
InChIKeyFDTJJHJRYDUTMC-UHFFFAOYSA-N
MW541.66 g/mol
LogP2.83
Rot. Bonds10

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

1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117081559) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117081559
Molecular FormulaC29H35N9O2
Molecular Weight541.66 g/mol
Exact Mass541.29
IUPAC Name1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3CCN2CCCC2=O)cc1
InChIInChI=1S/C29H35N9O2/c1-40-23-9-7-22(8-10-23)11-13-31-27-26-28(38(21-32-26)20-17-36-14-4-6-25(36)39)34-29(33-27)37-18-15-35(16-19-37)24-5-2-3-12-30-24/h2-3,5,7-10,12,21H,4,6,11,13-20H2,1H3,(H,31,33,34)
InChIKeyFDTJJHJRYDUTMC-UHFFFAOYSA-N
XLogP2.83
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117081559) is 1-[2-[6-[2-(4-methoxyphenyl)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-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is COc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3CCN2CCCC2=O)cc1.
What is the InChIKey of 1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is FDTJJHJRYDUTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-40-23-9-7-22(8-10-23)11-13-31-27-26-28(38(21-32-26)20-17-36-14-4-6-25(36)39)34-29(33-27)37-18-15-35(16-19-37)24-5-2-3-12-30-24/h2-3,5,7-10,12,21H,4,6,11,13-20H2,1H3,(H,31,33,34).
What are the key properties of 1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 541.66 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[2-(4-methoxyphenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117081559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).