N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C28H23F2N7O3S2 — CID 58236706

IUPACN-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESNc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(CCS(N)(=O)=O)c3)n2)s1
InChIInChI=1S/C28H23F2N7O3S2/c29-20-8-3-9-21(30)23(20)26(38)34-19-7-2-5-17(15-19)24-25(41-27(31)37-24)22-10-12-33-28(36-22)35-18-6-1-4-16(14-18)11-13-42(32,39)40/h1-10,12,14-15H,11,13H2,(H2,31,37)(H,34,38)(H2,32,39,40)(H,33,35,36)
InChIKeySUFLGUYKIBPMFR-UHFFFAOYSA-N
MW607.67 g/mol
LogP4.95
Rot. Bonds9

About N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 58236706) has the molecular formula C28H23F2N7O3S2 and a molecular weight of 607.67 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID58236706
Molecular FormulaC28H23F2N7O3S2
Molecular Weight607.67 g/mol
Exact Mass607.13
IUPAC NameN-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESNc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(CCS(N)(=O)=O)c3)n2)s1
InChIInChI=1S/C28H23F2N7O3S2/c29-20-8-3-9-21(30)23(20)26(38)34-19-7-2-5-17(15-19)24-25(41-27(31)37-24)22-10-12-33-28(36-22)35-18-6-1-4-16(14-18)11-13-42(32,39)40/h1-10,12,14-15H,11,13H2,(H2,31,37)(H,34,38)(H2,32,39,40)(H,33,35,36)
InChIKeySUFLGUYKIBPMFR-UHFFFAOYSA-N
XLogP4.95
TPSA165.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 58236706) is N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is Nc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(CCS(N)(=O)=O)c3)n2)s1.
What is the InChIKey of N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is SUFLGUYKIBPMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O3S2/c29-20-8-3-9-21(30)23(20)26(38)34-19-7-2-5-17(15-19)24-25(41-27(31)37-24)22-10-12-33-28(36-22)35-18-6-1-4-16(14-18)11-13-42(32,39)40/h1-10,12,14-15H,11,13H2,(H2,31,37)(H,34,38)(H2,32,39,40)(H,33,35,36).
What are the key properties of N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 607.67 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 58236706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).