7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C33H34ClFN6O2 — CID 162732784

About 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 162732784) has the molecular formula C33H34ClFN6O2 and a molecular weight of 601.13 g/mol. Its IUPAC name is 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 162732784
• Molecular Formula: C33H34ClFN6O2
• Molecular Weight: 601.13 g/mol
• Exact Mass: 600.24
• IUPAC Name: 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(Cl)ccc4F)c(C4CC4)cc23)[C@@H](C)C1
• InChI: InChI=1S/C33H34ClFN6O2/c1-6-27(42)39-13-14-40(20(5)17-39)31-25-16-23(21-7-8-21)29(24-15-22(34)9-10-26(24)35)37-32(25)41(33(43)38-31)30-19(4)11-12-36-28(30)18(2)3/h6,9-12,15-16,18,20-21H,1,7-8,13-14,17H2,2-5H3/t20-/m0/s1
• InChIKey: DITNBZMYFWLUDT-FQEVSTJZSA-N
• XLogP: 6.17
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.13
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 162732784) is 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(Cl)ccc4F)c(C4CC4)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is DITNBZMYFWLUDT-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H34ClFN6O2/c1-6-27(42)39-13-14-40(20(5)17-39)31-25-16-23(21-7-8-21)29(24-15-22(34)9-10-26(24)35)37-32(25)41(33(43)38-31)30-19(4)11-12-36-28(30)18(2)3/h6,9-12,15-16,18,20-21H,1,7-8,13-14,17H2,2-5H3/t20-/m0/s1.

What are the key properties of 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 601.13 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloro-2-fluorophenyl)-6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 162732784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).