1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea

C29H24Cl2FN7O3S — CID 155556444

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C29H24Cl2FN7O3S/c30-18-9-11-20(12-10-18)39-26(21-5-1-2-6-22(21)31)36-25-27(33-17-34-28(25)39)38-15-13-19(14-16-38)35-29(40)37-43(41,42)24-8-4-3-7-23(24)32/h1-12,17,19H,13-16H2,(H2,35,37,40)
InChIKeyRVCARMDUMITQSW-UHFFFAOYSA-N
MW640.53 g/mol
LogP5.59
Rot. Bonds6

About 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea (PubChem CID 155556444) has the molecular formula C29H24Cl2FN7O3S and a molecular weight of 640.53 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea
PubChem CID155556444
Molecular FormulaC29H24Cl2FN7O3S
Molecular Weight640.53 g/mol
Exact Mass639.10
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C29H24Cl2FN7O3S/c30-18-9-11-20(12-10-18)39-26(21-5-1-2-6-22(21)31)36-25-27(33-17-34-28(25)39)38-15-13-19(14-16-38)35-29(40)37-43(41,42)24-8-4-3-7-23(24)32/h1-12,17,19H,13-16H2,(H2,35,37,40)
InChIKeyRVCARMDUMITQSW-UHFFFAOYSA-N
XLogP5.59
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.53
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea (CID 155556444) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea?
The InChIKey is RVCARMDUMITQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN7O3S/c30-18-9-11-20(12-10-18)39-26(21-5-1-2-6-22(21)31)36-25-27(33-17-34-28(25)39)38-15-13-19(14-16-38)35-29(40)37-43(41,42)24-8-4-3-7-23(24)32/h1-12,17,19H,13-16H2,(H2,35,37,40).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea has a molecular weight of 640.53 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea is sourced from PubChem (CID 155556444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).