tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C31H34F3N5O4 — CID 90456262

About tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 90456262) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 90456262
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C31H34F3N5O4/c1-19-8-9-22(35-28(40)20-6-5-7-21(16-20)31(32,33)34)17-24(19)26-36-25-18-39(29(41)43-30(2,3)4)11-10-23(25)27(37-26)38-12-14-42-15-13-38/h5-9,16-17H,10-15,18H2,1-4H3,(H,35,40)
• InChIKey: MCJQPONANDYORV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 90456262) is tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is MCJQPONANDYORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-19-8-9-22(35-28(40)20-6-5-7-21(16-20)31(32,33)34)17-24(19)26-36-25-18-39(29(41)43-30(2,3)4)11-10-23(25)27(37-26)38-12-14-42-15-13-38/h5-9,16-17H,10-15,18H2,1-4H3,(H,35,40).

What are the key properties of tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 597.64 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 90456262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).