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

C33H43N9O — CID 158842805

IUPAC[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(C)cc4)nc32)CC1
InChIInChI=1S/C33H43N9O/c1-3-38-16-18-39(19-17-38)14-7-15-42-25-35-29-30(36-33(37-31(29)42)34-24-27-12-10-26(2)11-13-27)40-20-22-41(23-21-40)32(43)28-8-5-4-6-9-28/h4-6,8-13,25H,3,7,14-24H2,1-2H3,(H,34,36,37)
InChIKeyPBOSNHAGSOHRGS-UHFFFAOYSA-N
MW581.77 g/mol
LogP3.74
Rot. Bonds10

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

[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 158842805) has the molecular formula C33H43N9O and a molecular weight of 581.77 g/mol. Its IUPAC name is [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
PubChem CID158842805
Molecular FormulaC33H43N9O
Molecular Weight581.77 g/mol
Exact Mass581.36
IUPAC Name[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone
SMILESCCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(C)cc4)nc32)CC1
InChIInChI=1S/C33H43N9O/c1-3-38-16-18-39(19-17-38)14-7-15-42-25-35-29-30(36-33(37-31(29)42)34-24-27-12-10-26(2)11-13-27)40-20-22-41(23-21-40)32(43)28-8-5-4-6-9-28/h4-6,8-13,25H,3,7,14-24H2,1-2H3,(H,34,36,37)
InChIKeyPBOSNHAGSOHRGS-UHFFFAOYSA-N
XLogP3.74
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[[4-(diethylamino)phenyl]methyl]-6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
CID 142588363
9-ethyl-N-[(4-methylphenyl)methyl]-6-morpholin-4-ylpurin-2-amine
CID 166396031
[2-(benzylamino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109253999
6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-amine
CID 149302414
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109304475
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
(4-ethylpiperazin-1-yl)-[4-(quinolin-7-ylmethylamino)phenyl]methanone
CID 166360675
6-(4-ethylpiperazin-1-yl)-9-propylpurine
CID 155561410
furan-2-yl-[4-[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112890442

Frequently Asked Questions

What is the IUPAC name of [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone (CID 158842805) is [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone is CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(C)cc4)nc32)CC1.
What is the InChIKey of [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is PBOSNHAGSOHRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N9O/c1-3-38-16-18-39(19-17-38)14-7-15-42-25-35-29-30(36-33(37-31(29)42)34-24-27-12-10-26(2)11-13-27)40-20-22-41(23-21-40)32(43)28-8-5-4-6-9-28/h4-6,8-13,25H,3,7,14-24H2,1-2H3,(H,34,36,37).
What are the key properties of [4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone?
[4-[9-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 581.77 g/mol, XLogP of 3.74, 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-methylphenyl)methylamino]purin-6-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 158842805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).