6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one

C24H24F3N7O3S — CID 178098327

About 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one

6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one (PubChem CID 178098327) has the molecular formula C24H24F3N7O3S and a molecular weight of 547.56 g/mol. Its IUPAC name is 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
• PubChem CID: 178098327
• Molecular Formula: C24H24F3N7O3S
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.16
• IUPAC Name: 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
• SMILES: Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc4nc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)sc4n3)nc2c(=O)[nH]1
• InChI: InChI=1S/C24H24F3N7O3S/c1-10-8-34(9-11(2)37-10)23(36)22-31-15-5-6-17(32-21(15)38-22)28-12(3)18-14(24(25,26)27)7-16-19(33-18)20(35)30-13(4)29-16/h5-7,10-12H,8-9H2,1-4H3,(H,28,32)(H,29,30,35)/t10-,11+,12-/m0/s1
• InChIKey: UXKYGTJISRVUDR-TUAOUCFPSA-N
• XLogP: 4.07
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one (CID 178098327) is 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one is Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ccc4nc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)sc4n3)nc2c(=O)[nH]1.

What is the InChIKey of 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one?

The InChIKey is UXKYGTJISRVUDR-TUAOUCFPSA-N. The full InChI is InChI=1S/C24H24F3N7O3S/c1-10-8-34(9-11(2)37-10)23(36)22-31-15-5-6-17(32-21(15)38-22)28-12(3)18-14(24(25,26)27)7-16-19(33-18)20(35)30-13(4)29-16/h5-7,10-12H,8-9H2,1-4H3,(H,28,32)(H,29,30,35)/t10-,11+,12-/m0/s1.

What are the key properties of 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one?

6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 547.56 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-[[2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 178098327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).