5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

C25H22F6N6S — CID 168887971

About 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (PubChem CID 168887971) has the molecular formula C25H22F6N6S and a molecular weight of 552.55 g/mol. Its IUPAC name is 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
• PubChem CID: 168887971
• Molecular Formula: C25H22F6N6S
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.15
• IUPAC Name: 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
• SMILES: Cc1cc(C2CN(c3nc(-c4ccc(C(F)(F)F)cc4F)c4sc(N(C)C)nc4n3)CCC2(F)F)ccn1
• InChI: InChI=1S/C25H22F6N6S/c1-13-10-14(6-8-32-13)17-12-37(9-7-24(17,27)28)22-33-19(20-21(34-22)35-23(38-20)36(2)3)16-5-4-15(11-18(16)26)25(29,30)31/h4-6,8,10-11,17H,7,9,12H2,1-3H3
• InChIKey: FSDQTBQYSNBIFR-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 58.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

The IUPAC name of 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (CID 168887971) is 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.

What is the SMILES notation for 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

The canonical SMILES for 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is Cc1cc(C2CN(c3nc(-c4ccc(C(F)(F)F)cc4F)c4sc(N(C)C)nc4n3)CCC2(F)F)ccn1.

What is the InChIKey of 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

The InChIKey is FSDQTBQYSNBIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N6S/c1-13-10-14(6-8-32-13)17-12-37(9-7-24(17,27)28)22-33-19(20-21(34-22)35-23(38-20)36(2)3)16-5-4-15(11-18(16)26)25(29,30)31/h4-6,8,10-11,17H,7,9,12H2,1-3H3.

What are the key properties of 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine has a molecular weight of 552.55 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,4-difluoro-3-(2-methyl-4-pyridinyl)piperidin-1-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is sourced from PubChem (CID 168887971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).