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

C33H34ClFN6O2 — CID 168724729

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

6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724729) has the molecular formula C33H34ClFN6O2 and a molecular weight of 604.14 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724729
• Molecular Formula: C33H34ClFN6O2
• Molecular Weight: 604.14 g/mol
• Exact Mass: 603.26
• IUPAC Name: 6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: [2H]C([2H])=Cc1cccc(F)c1-c1nc2c(cc1Cl)c(N1CCN(C(=O)C=C)C[C@]1([2H])C)nc(=O)n2-c1c(CC)ccnc1C(C)C
• InChI: InChI=1S/C33H34ClFN6O2/c1-7-21-11-10-12-25(35)27(21)29-24(34)17-23-31(40-16-15-39(18-20(40)6)26(42)9-3)38-33(43)41(32(23)37-29)30-22(8-2)13-14-36-28(30)19(4)5/h7,9-14,17,19-20H,1,3,8,15-16,18H2,2,4-6H3/t20-/m0/s1/i1D2,20D
• InChIKey: QCMPHWIARXGCQP-KMGFNBLBSA-N
• XLogP: 6.19
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.14
LogP ≤ 5	6.19
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)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 168724729) is 6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is [2H]C([2H])=Cc1cccc(F)c1-c1nc2c(cc1Cl)c(N1CCN(C(=O)C=C)C[C@]1([2H])C)nc(=O)n2-c1c(CC)ccnc1C(C)C.

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

The InChIKey is QCMPHWIARXGCQP-KMGFNBLBSA-N. The full InChI is InChI=1S/C33H34ClFN6O2/c1-7-21-11-10-12-25(35)27(21)29-24(34)17-23-31(40-16-15-39(18-20(40)6)26(42)9-3)38-33(43)41(32(23)37-29)30-22(8-2)13-14-36-28(30)19(4)5/h7,9-14,17,19-20H,1,3,8,15-16,18H2,2,4-6H3/t20-/m0/s1/i1D2,20D.

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

6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 604.14 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S)-2-deuterio-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-(2,2-dideuterioethenyl)-6-fluorophenyl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).