methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate

C32H32ClFN6O4 — CID 164624675

About methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate

methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 164624675) has the molecular formula C32H32ClFN6O4 and a molecular weight of 619.10 g/mol. Its IUPAC name is methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
• PubChem CID: 164624675
• Molecular Formula: C32H32ClFN6O4
• Molecular Weight: 619.10 g/mol
• Exact Mass: 618.22
• IUPAC Name: methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
• SMILES: COC(=O)/C=C/C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H32ClFN6O4/c1-18(2)27-29(19(3)12-13-35-27)40-31-22(16-23(33)28(36-31)21-8-6-7-9-24(21)34)30(37-32(40)43)39-15-14-38(17-20(39)4)25(41)10-11-26(42)44-5/h6-13,16,18,20H,14-15,17H2,1-5H3/b11-10+/t20-/m0/s1
• InChIKey: PPARMNRYVUWAPD-CFGKVWFZSA-N
• XLogP: 4.83
• TPSA: 110.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.10
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate (CID 164624675) is methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate?

The InChIKey is PPARMNRYVUWAPD-CFGKVWFZSA-N. The full InChI is InChI=1S/C32H32ClFN6O4/c1-18(2)27-29(19(3)12-13-35-27)40-31-22(16-23(33)28(36-31)21-8-6-7-9-24(21)34)30(37-32(40)43)39-15-14-38(17-20(39)4)25(41)10-11-26(42)44-5/h6-13,16,18,20H,14-15,17H2,1-5H3/b11-10+/t20-/m0/s1.

What are the key properties of methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate?

methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 619.10 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 164624675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).