5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine

C21H17BrF3N7S — CID 59757910

About 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 59757910) has the molecular formula C21H17BrF3N7S and a molecular weight of 536.38 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 59757910
• Molecular Formula: C21H17BrF3N7S
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.04
• IUPAC Name: 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine
• SMILES: FC(F)(F)c1ccc(-c2ncc(CNc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)s2)cc1
• InChI: InChI=1S/C21H17BrF3N7S/c22-15-10-28-20(30-18(15)29-17-7-16(31-32-17)11-1-2-11)27-9-14-8-26-19(33-14)12-3-5-13(6-4-12)21(23,24)25/h3-8,10-11H,1-2,9H2,(H3,27,28,29,30,31,32)
• InChIKey: WRGPPZGWHYCUIS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine (CID 59757910) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine is FC(F)(F)c1ccc(-c2ncc(CNc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)s2)cc1.

What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine?

The InChIKey is WRGPPZGWHYCUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N7S/c22-15-10-28-20(30-18(15)29-17-7-16(31-32-17)11-1-2-11)27-9-14-8-26-19(33-14)12-3-5-13(6-4-12)21(23,24)25/h3-8,10-11H,1-2,9H2,(H3,27,28,29,30,31,32).

What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 536.38 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59757910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).