1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one

C24H28F3N5O2 — CID 146609563

About 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one

1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 146609563) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
• PubChem CID: 146609563
• Molecular Formula: C24H28F3N5O2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.22
• IUPAC Name: 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
• SMILES: C=C(C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc(C)c2C)C3)CC1)C(F)(F)F
• InChI: InChI=1S/C24H28F3N5O2/c1-15-6-5-7-20(16(15)2)32-9-8-18-19(14-32)28-23(34-4)29-21(18)30-10-12-31(13-11-30)22(33)17(3)24(25,26)27/h5-7H,3,8-14H2,1-2,4H3
• InChIKey: DGFQPOTTXMSWBJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one (CID 146609563) is 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc(C)c2C)C3)CC1)C(F)(F)F.

What is the InChIKey of 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?

The InChIKey is DGFQPOTTXMSWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-15-6-5-7-20(16(15)2)32-9-8-18-19(14-32)28-23(34-4)29-21(18)30-10-12-31(13-11-30)22(33)17(3)24(25,26)27/h5-7H,3,8-14H2,1-2,4H3.

What are the key properties of 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?

1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 475.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 146609563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).