methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate

C32H31ClFN5O4 — CID 146254426

About methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate

methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate (PubChem CID 146254426) has the molecular formula C32H31ClFN5O4 and a molecular weight of 604.08 g/mol. Its IUPAC name is methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate
• PubChem CID: 146254426
• Molecular Formula: C32H31ClFN5O4
• Molecular Weight: 604.08 g/mol
• Exact Mass: 603.20
• IUPAC Name: methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C(=O)OC)C1
• InChI: InChI=1S/C32H31ClFN5O4/c1-5-19-11-10-12-20(6-2)28(19)39-30-22(17-23(33)27(35-30)21-13-8-9-14-24(21)34)29(36-32(39)42)38-16-15-37(26(40)7-3)18-25(38)31(41)43-4/h7-14,17,25H,3,5-6,15-16,18H2,1-2,4H3/t25-/m1/s1
• InChIKey: PSCGUBSIIOGUOU-RUZDIDTESA-N
• XLogP: 4.74
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.08
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate?

The IUPAC name of methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate (CID 146254426) is methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate.

What is the SMILES notation for methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate?

The canonical SMILES for methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C(=O)OC)C1.

What is the InChIKey of methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate?

The InChIKey is PSCGUBSIIOGUOU-RUZDIDTESA-N. The full InChI is InChI=1S/C32H31ClFN5O4/c1-5-19-11-10-12-20(6-2)28(19)39-30-22(17-23(33)27(35-30)21-13-8-9-14-24(21)34)29(36-32(39)42)38-16-15-37(26(40)7-3)18-25(38)31(41)43-4/h7-14,17,25H,3,5-6,15-16,18H2,1-2,4H3/t25-/m1/s1.

What are the key properties of methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate?

methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate has a molecular weight of 604.08 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate is sourced from PubChem (CID 146254426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).