[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C32H33N7O2 — CID 117091915

IUPAC[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(CCNc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C32H33N7O2/c1-37-18-20-38(21-19-37)32(40)25-12-10-24(11-13-25)29-35-30(33-17-16-23-8-14-27(41-2)15-9-23)28-31(36-29)39(22-34-28)26-6-4-3-5-7-26/h3-15,22H,16-21H2,1-2H3,(H,33,35,36)
InChIKeyLVMSHKHLLGCYSA-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.53
Rot. Bonds8

About [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117091915) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117091915
Molecular FormulaC32H33N7O2
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC Name[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(CCNc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C32H33N7O2/c1-37-18-20-38(21-19-37)32(40)25-12-10-24(11-13-25)29-35-30(33-17-16-23-8-14-27(41-2)15-9-23)28-31(36-29)39(22-34-28)26-6-4-3-5-7-26/h3-15,22H,16-21H2,1-2H3,(H,33,35,36)
InChIKeyLVMSHKHLLGCYSA-UHFFFAOYSA-N
XLogP4.53
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085522
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
CID 117086485
[4-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208083
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenyl)ethyl]-9-phenylpurine-2,6-diamine
CID 117094626
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
CID 117082227
1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081557
(4-methylpiperazin-1-yl)-[6-[2-(quinazolin-4-ylamino)ethyl]naphthalen-2-yl]methanone
CID 175723152

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117091915) is [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(CCNc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc3c2ncn3-c2ccccc2)cc1.
What is the InChIKey of [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LVMSHKHLLGCYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-37-18-20-38(21-19-37)32(40)25-12-10-24(11-13-25)29-35-30(33-17-16-23-8-14-27(41-2)15-9-23)28-31(36-29)39(22-34-28)26-6-4-3-5-7-26/h3-15,22H,16-21H2,1-2H3,(H,33,35,36).
What are the key properties of [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 547.66 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117091915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).