3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C28H27F3N4O3 — CID 66685775

About 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66685775) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 66685775
• Molecular Formula: C28H27F3N4O3
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(OC)cc1)CC2
• InChI: InChI=1S/C28H27F3N4O3/c1-4-5-15-35-26(37)23-17-34(25(36)20-8-12-22(38-3)13-9-20)16-14-24(23)33-27(35)32-18(2)19-6-10-21(11-7-19)28(29,30)31/h6-13,18H,14-17H2,1-3H3,(H,32,33)/t18-/m0/s1
• InChIKey: GKXULTSPVNRIHV-SFHVURJKSA-N
• XLogP: 4.67
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66685775) is 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(OC)cc1)CC2.

What is the InChIKey of 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is GKXULTSPVNRIHV-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-4-5-15-35-26(37)23-17-34(25(36)20-8-12-22(38-3)13-9-20)16-14-24(23)33-27(35)32-18(2)19-6-10-21(11-7-19)28(29,30)31/h6-13,18H,14-17H2,1-3H3,(H,32,33)/t18-/m0/s1.

What are the key properties of 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 524.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-6-(4-methoxybenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66685775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).