6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C25H28F3N5O3 — CID 178097101

About 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 178097101) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 178097101
• Molecular Formula: C25H28F3N5O3
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
• SMILES: Cc1nc2nc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)cc2c(=O)n1C
• InChI: InChI=1S/C25H28F3N5O3/c1-13-11-33(12-14(2)36-13)23(34)17-6-8-18(9-7-17)29-15(3)19-10-20-22(31-21(19)25(26,27)28)30-16(4)32(5)24(20)35/h6-10,13-15,29H,11-12H2,1-5H3/t13-,14+,15-/m0/s1
• InChIKey: ZHDCAACLRCXOAO-ZNMIVQPWSA-N
• XLogP: 4.08
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 178097101) is 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is Cc1nc2nc(C(F)(F)F)c([C@H](C)Nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)cc2c(=O)n1C.

What is the InChIKey of 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is ZHDCAACLRCXOAO-ZNMIVQPWSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-13-11-33(12-14(2)36-13)23(34)17-6-8-18(9-7-17)29-15(3)19-10-20-22(31-21(19)25(26,27)28)30-16(4)32(5)24(20)35/h6-10,13-15,29H,11-12H2,1-5H3/t13-,14+,15-/m0/s1.

What are the key properties of 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?

6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 503.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178097101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).