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

C31H31N7O2 — CID 117081519

IUPAC[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCc4ccc(O)cc4)c4ncn(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C31H31N7O2/c1-36-17-19-37(20-18-36)31(40)24-11-9-23(10-12-24)28-34-29(32-16-15-22-7-13-26(39)14-8-22)27-30(35-28)38(21-33-27)25-5-3-2-4-6-25/h2-14,21,39H,15-20H2,1H3,(H,32,34,35)
InChIKeyXCJFPJZDGGADHB-UHFFFAOYSA-N
MW533.64 g/mol
LogP4.23
Rot. Bonds7

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

[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117081519) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is [4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117081519
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Name[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCc4ccc(O)cc4)c4ncn(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C31H31N7O2/c1-36-17-19-37(20-18-36)31(40)24-11-9-23(10-12-24)28-34-29(32-16-15-22-7-13-26(39)14-8-22)27-30(35-28)38(21-33-27)25-5-3-2-4-6-25/h2-14,21,39H,15-20H2,1H3,(H,32,34,35)
InChIKeyXCJFPJZDGGADHB-UHFFFAOYSA-N
XLogP4.23
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
[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
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
[4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079733
[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079597
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117081519) is [4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCCc4ccc(O)cc4)c4ncn(-c5ccccc5)c4n3)cc2)CC1.
What is the InChIKey of [4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XCJFPJZDGGADHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-36-17-19-37(20-18-36)31(40)24-11-9-23(10-12-24)28-34-29(32-16-15-22-7-13-26(39)14-8-22)27-30(35-28)38(21-33-27)25-5-3-2-4-6-25/h2-14,21,39H,15-20H2,1H3,(H,32,34,35).
What are the key properties of [4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 533.64 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117081519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).