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

C30H26Cl2FN7O3S — CID 135156317

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea
SMILESCC1(NC(=O)NS(=O)(=O)c2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H26Cl2FN7O3S/c1-30(37-29(41)38-44(42,43)24-9-5-4-8-23(24)33)14-16-39(17-15-30)27-25-28(35-18-34-27)40(20-12-10-19(31)11-13-20)26(36-25)21-6-2-3-7-22(21)32/h2-13,18H,14-17H2,1H3,(H2,37,38,41)
InChIKeyKGGMUXAFODMWHS-UHFFFAOYSA-N
MW654.56 g/mol
LogP5.98
Rot. Bonds6

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

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea (PubChem CID 135156317) has the molecular formula C30H26Cl2FN7O3S and a molecular weight of 654.56 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea
PubChem CID135156317
Molecular FormulaC30H26Cl2FN7O3S
Molecular Weight654.56 g/mol
Exact Mass653.12
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea
SMILESCC1(NC(=O)NS(=O)(=O)c2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H26Cl2FN7O3S/c1-30(37-29(41)38-44(42,43)24-9-5-4-8-23(24)33)14-16-39(17-15-30)27-25-28(35-18-34-27)40(20-12-10-19(31)11-13-20)26(36-25)21-6-2-3-7-22(21)32/h2-13,18H,14-17H2,1H3,(H2,37,38,41)
InChIKeyKGGMUXAFODMWHS-UHFFFAOYSA-N
XLogP5.98
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.56
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea (CID 135156317) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea is CC1(NC(=O)NS(=O)(=O)c2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea?
The InChIKey is KGGMUXAFODMWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN7O3S/c1-30(37-29(41)38-44(42,43)24-9-5-4-8-23(24)33)14-16-39(17-15-30)27-25-28(35-18-34-27)40(20-12-10-19(31)11-13-20)26(36-25)21-6-2-3-7-22(21)32/h2-13,18H,14-17H2,1H3,(H2,37,38,41).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea has a molecular weight of 654.56 g/mol, XLogP of 5.98, 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]-4-methylpiperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea is sourced from PubChem (CID 135156317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).