6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one

C32H32ClFN6O2 — CID 168724708

About 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724708) has the molecular formula C32H32ClFN6O2 and a molecular weight of 592.13 g/mol. Its IUPAC name is 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724708
• Molecular Formula: C32H32ClFN6O2
• Molecular Weight: 592.13 g/mol
• Exact Mass: 591.26
• IUPAC Name: 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: [2H]C([2H])=Cc1ccccc1-c1nc2c(cc1Cl)c(N1CCN(C(=O)C(=C)F)C[C@@H]1C)nc(=O)n2-c1c(C([2H])([2H])[2H])ccnc1C(C)C
• InChI: InChI=1S/C32H32ClFN6O2/c1-7-22-10-8-9-11-23(22)27-25(33)16-24-29(39-15-14-38(17-20(39)5)31(41)21(6)34)37-32(42)40(30(24)36-27)28-19(4)12-13-35-26(28)18(2)3/h7-13,16,18,20H,1,6,14-15,17H2,2-5H3/t20-/m0/s1/i1D2,4D3
• InChIKey: QZYNLCMHLAFVQE-YMXULBHDSA-N
• XLogP: 6.09
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.13
LogP ≤ 5	6.09
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-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (CID 168724708) is 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is [2H]C([2H])=Cc1ccccc1-c1nc2c(cc1Cl)c(N1CCN(C(=O)C(=C)F)C[C@@H]1C)nc(=O)n2-c1c(C([2H])([2H])[2H])ccnc1C(C)C.

What is the InChIKey of 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is QZYNLCMHLAFVQE-YMXULBHDSA-N. The full InChI is InChI=1S/C32H32ClFN6O2/c1-7-22-10-8-9-11-23(22)27-25(33)16-24-29(39-15-14-38(17-20(39)5)31(41)21(6)34)37-32(42)40(30(24)36-27)28-19(4)12-13-35-26(28)18(2)3/h7-13,16,18,20H,1,6,14-15,17H2,2-5H3/t20-/m0/s1/i1D2,4D3.

What are the key properties of 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 592.13 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).