1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol

C31H32N6OS — CID 15031176

IUPAC1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESOC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C31H32N6OS/c38-27(20-39-31-28-30(33-21-32-28)34-22-35-31)19-36-15-17-37(18-16-36)29(25-9-5-2-6-10-25)26-13-11-24(12-14-26)23-7-3-1-4-8-23/h1-14,21-22,27,29,38H,15-20H2,(H,32,33,34,35)
InChIKeyUONUVYUFBWWHFK-UHFFFAOYSA-N
MW536.71 g/mol
LogP4.88
Rot. Bonds9

About 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol

1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol (PubChem CID 15031176) has the molecular formula C31H32N6OS and a molecular weight of 536.71 g/mol. Its IUPAC name is 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
PubChem CID15031176
Molecular FormulaC31H32N6OS
Molecular Weight536.71 g/mol
Exact Mass536.24
IUPAC Name1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
SMILESOC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C31H32N6OS/c38-27(20-39-31-28-30(33-21-32-28)34-22-35-31)19-36-15-17-37(18-16-36)29(25-9-5-2-6-10-25)26-13-11-24(12-14-26)23-7-3-1-4-8-23/h1-14,21-22,27,29,38H,15-20H2,(H,32,33,34,35)
InChIKeyUONUVYUFBWWHFK-UHFFFAOYSA-N
XLogP4.88
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol with MolForge

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Related Compounds

bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate
CID 88527467
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol
CID 54052191
1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol
CID 10467018
1-(4-benzhydrylpiperazin-1-yl)-3-(6-imino-7H-purin-3-yl)propan-2-ol
CID 135671347
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
(2S)-3-(4-benzhydrylpiperazin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 6975605
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol
CID 2328997
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869
1-phenyl-1-(7H-purin-6-ylsulfanyl)propan-2-amine
CID 62253975
1-(4-benzhydrylpiperazin-1-yl)-3-(6-chloropurin-9-yl)propan-2-ol
CID 10434515
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755

Frequently Asked Questions

What is the IUPAC name of 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol (CID 15031176) is 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol is OC(CSc1ncnc2nc[nH]c12)CN1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
The InChIKey is UONUVYUFBWWHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6OS/c38-27(20-39-31-28-30(33-21-32-28)34-22-35-31)19-36-15-17-37(18-16-36)29(25-9-5-2-6-10-25)26-13-11-24(12-14-26)23-7-3-1-4-8-23/h1-14,21-22,27,29,38H,15-20H2,(H,32,33,34,35).
What are the key properties of 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol?
1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol has a molecular weight of 536.71 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 15031176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).