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

C29H24F2N6O4S — CID 42640793

IUPACN-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCOc1cc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C29H24F2N6O4S/c1-39-21-13-17(14-22(40-2)25(21)41-3)35-29-33-11-10-20(36-29)26-24(37-28(32)42-26)15-6-4-7-16(12-15)34-27(38)23-18(30)8-5-9-19(23)31/h4-14H,1-3H3,(H2,32,37)(H,34,38)(H,33,35,36)
InChIKeyGFRVGQFRSXZFNG-UHFFFAOYSA-N
MW590.61 g/mol
LogP6.15
Rot. Bonds9

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

N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 42640793) has the molecular formula C29H24F2N6O4S and a molecular weight of 590.61 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID42640793
Molecular FormulaC29H24F2N6O4S
Molecular Weight590.61 g/mol
Exact Mass590.15
IUPAC NameN-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCOc1cc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc(OC)c1OC
InChIInChI=1S/C29H24F2N6O4S/c1-39-21-13-17(14-22(40-2)25(21)41-3)35-29-33-11-10-20(36-29)26-24(37-28(32)42-26)15-6-4-7-16(12-15)34-27(38)23-18(30)8-5-9-19(23)31/h4-14H,1-3H3,(H2,32,37)(H,34,38)(H,33,35,36)
InChIKeyGFRVGQFRSXZFNG-UHFFFAOYSA-N
XLogP6.15
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 42640793) is N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is COc1cc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc(OC)c1OC.
What is the InChIKey of N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is GFRVGQFRSXZFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O4S/c1-39-21-13-17(14-22(40-2)25(21)41-3)35-29-33-11-10-20(36-29)26-24(37-28(32)42-26)15-6-4-7-16(12-15)34-27(38)23-18(30)8-5-9-19(23)31/h4-14H,1-3H3,(H2,32,37)(H,34,38)(H,33,35,36).
What are the key properties of N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 590.61 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 42640793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).