ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C32H35F2N5O3 — CID 91435597

About ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 91435597) has the molecular formula C32H35F2N5O3 and a molecular weight of 575.66 g/mol. Its IUPAC name is ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 91435597
• Molecular Formula: C32H35F2N5O3
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.27
• IUPAC Name: ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCn1c2c(c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nc1=O)C(C)C(C(=O)OCC)C(C)=N2
• InChI: InChI=1S/C32H35F2N5O3/c1-5-15-39-30-27(20(3)26(21(4)35-30)31(40)42-6-2)29(36-32(39)41)38-18-16-37(17-19-38)28(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23/h5,7-14,20,26,28H,1,6,15-19H2,2-4H3
• InChIKey: PMZUSEWYTQOMIM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 80.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 91435597) is ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is C=CCn1c2c(c(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nc1=O)C(C)C(C(=O)OCC)C(C)=N2.

What is the InChIKey of ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is PMZUSEWYTQOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O3/c1-5-15-39-30-27(20(3)26(21(4)35-30)31(40)42-6-2)29(36-32(39)41)38-18-16-37(17-19-38)28(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23/h5,7-14,20,26,28H,1,6,15-19H2,2-4H3.

What are the key properties of ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?

ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5,7-dimethyl-2-oxo-1-prop-2-enyl-5,6-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 91435597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).