[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone

C32H40FN9O — CID 151496936

IUPAC[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C32H40FN9O/c1-2-38-15-17-39(18-16-38)13-6-14-42-24-35-28-29(36-32(37-30(28)42)34-23-25-9-11-27(33)12-10-25)40-19-21-41(22-20-40)31(43)26-7-4-3-5-8-26/h3-5,7-12,24H,2,6,13-23H2,1H3,(H,34,36,37)
InChIKeyPPPPZTZUYGNFRJ-UHFFFAOYSA-N
MW585.73 g/mol
LogP3.57
Rot. Bonds10

About [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone

[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 151496936) has the molecular formula C32H40FN9O and a molecular weight of 585.73 g/mol. Its IUPAC name is [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
PubChem CID151496936
Molecular FormulaC32H40FN9O
Molecular Weight585.73 g/mol
Exact Mass585.33
IUPAC Name[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1
InChIInChI=1S/C32H40FN9O/c1-2-38-15-17-39(18-16-38)13-6-14-42-24-35-28-29(36-32(37-30(28)42)34-23-25-9-11-27(33)12-10-25)40-19-21-41(22-20-40)31(43)26-7-4-3-5-8-26/h3-5,7-12,24H,2,6,13-23H2,1H3,(H,34,36,37)
InChIKeyPPPPZTZUYGNFRJ-UHFFFAOYSA-N
XLogP3.57
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone with MolForge

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{4-[9-Phenyl-2-(quinolin-3-ylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
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{4-[9-(3-Fluoro-phenyl)-2-trans-(4-hydroxy-cyclohexylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
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US9718828, Example, 397
CID 71226110
US9718828, Example, 486
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Frequently Asked Questions

What is the IUPAC name of [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone (CID 151496936) is [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone is CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1.
What is the InChIKey of [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is PPPPZTZUYGNFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN9O/c1-2-38-15-17-39(18-16-38)13-6-14-42-24-35-28-29(36-32(37-30(28)42)34-23-25-9-11-27(33)12-10-25)40-19-21-41(22-20-40)31(43)26-7-4-3-5-8-26/h3-5,7-12,24H,2,6,13-23H2,1H3,(H,34,36,37).
What are the key properties of [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone?
[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 585.73 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 151496936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).