1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol

C25H26F2N6OS — CID 54052191

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol
SMILESOC(CCSc1ncnc2nc[nH]c12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26F2N6OS/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-12-10-32(11-13-33)21(34)9-14-35-25-22-24(29-15-28-22)30-16-31-25/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31)
InChIKeyLTROTEVFAQQYES-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.84
Rot. Bonds8

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol (PubChem CID 54052191) has the molecular formula C25H26F2N6OS and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol
PubChem CID54052191
Molecular FormulaC25H26F2N6OS
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol
SMILESOC(CCSc1ncnc2nc[nH]c12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26F2N6OS/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-12-10-32(11-13-33)21(34)9-14-35-25-22-24(29-15-28-22)30-16-31-25/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31)
InChIKeyLTROTEVFAQQYES-UHFFFAOYSA-N
XLogP3.84
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[phenyl-(4-phenylphenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-2-ol
CID 15031176
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
bis(1-[(2-amino-7H-purin-6-yl)sulfanyl]-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol);hydrate
CID 88527467
6-(7H-purin-6-ylsulfanyl)hexan-1-ol
CID 103736339
1-piperazin-1-yl-3-(7H-purin-6-ylsulfanyl)propan-1-one
CID 62544731
1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol
CID 10467018
(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 78951419
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
CID 146314022
5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 55209118
6-dodecylsulfanyl-7H-purine
CID 3778984
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol (CID 54052191) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol is OC(CCSc1ncnc2nc[nH]c12)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol?
The InChIKey is LTROTEVFAQQYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6OS/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-12-10-32(11-13-33)21(34)9-14-35-25-22-24(29-15-28-22)30-16-31-25/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31).
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol has a molecular weight of 496.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 54052191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).