N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide

C24H16Cl2FN7O2S2 — CID 154954605

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cccc(NS(=O)(=O)c4c(Cl)cccc4Cl)c3F)c(-c3ccnc(N)n3)s2)cn1
InChIInChI=1S/C24H16Cl2FN7O2S2/c1-12-30-10-13(11-31-12)23-33-20(21(37-23)18-8-9-29-24(28)32-18)14-4-2-7-17(19(14)27)34-38(35,36)22-15(25)5-3-6-16(22)26/h2-11,34H,1H3,(H2,28,29,32)
InChIKeyKMKHVCGUHDWGJX-UHFFFAOYSA-N
MW588.48 g/mol
LogP5.86
Rot. Bonds6

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide (PubChem CID 154954605) has the molecular formula C24H16Cl2FN7O2S2 and a molecular weight of 588.48 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
PubChem CID154954605
Molecular FormulaC24H16Cl2FN7O2S2
Molecular Weight588.48 g/mol
Exact Mass587.02
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cccc(NS(=O)(=O)c4c(Cl)cccc4Cl)c3F)c(-c3ccnc(N)n3)s2)cn1
InChIInChI=1S/C24H16Cl2FN7O2S2/c1-12-30-10-13(11-31-12)23-33-20(21(37-23)18-8-9-29-24(28)32-18)14-4-2-7-17(19(14)27)34-38(35,36)22-15(25)5-3-6-16(22)26/h2-11,34H,1H3,(H2,28,29,32)
InChIKeyKMKHVCGUHDWGJX-UHFFFAOYSA-N
XLogP5.86
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide (CID 154954605) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide is Cc1ncc(-c2nc(-c3cccc(NS(=O)(=O)c4c(Cl)cccc4Cl)c3F)c(-c3ccnc(N)n3)s2)cn1.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?
The InChIKey is KMKHVCGUHDWGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FN7O2S2/c1-12-30-10-13(11-31-12)23-33-20(21(37-23)18-8-9-29-24(28)32-18)14-4-2-7-17(19(14)27)34-38(35,36)22-15(25)5-3-6-16(22)26/h2-11,34H,1H3,(H2,28,29,32).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide has a molecular weight of 588.48 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 154954605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).