6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C32H32ClFN6O2 — CID 168724813

About 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724813) has the molecular formula C32H32ClFN6O2 and a molecular weight of 589.11 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724813
• Molecular Formula: C32H32ClFN6O2
• Molecular Weight: 589.11 g/mol
• Exact Mass: 588.24
• IUPAC Name: 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: [2H]/C=C(\[2H])C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4C=C)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H32ClFN6O2/c1-7-21-10-9-11-24(34)26(21)28-23(33)16-22-30(39-15-14-38(17-20(39)6)25(41)8-2)37-32(42)40(31(22)36-28)29-19(5)12-13-35-27(29)18(3)4/h7-13,16,18,20H,1-2,14-15,17H2,3-6H3/t20-/m0/s1/i2D,8D/b8-2+
• InChIKey: WRVFLATZIJKHQZ-IDSXJTRZSA-N
• XLogP: 5.93
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.11
LogP ≤ 5	5.93
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 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 168724813) is 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is [2H]/C=C(\[2H])C(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4C=C)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is WRVFLATZIJKHQZ-IDSXJTRZSA-N. The full InChI is InChI=1S/C32H32ClFN6O2/c1-7-21-10-9-11-24(34)26(21)28-23(33)16-22-30(39-15-14-38(17-20(39)6)25(41)8-2)37-32(42)40(31(22)36-28)29-19(5)12-13-35-27(29)18(3)4/h7-13,16,18,20H,1-2,14-15,17H2,3-6H3/t20-/m0/s1/i2D,8D/b8-2+.

What are the key properties of 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 589.11 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S)-4-(2,3-dideuterioprop-2-enoyl)-2-methylpiperazin-1-yl]-7-(2-ethenyl-6-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).