1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C33H38F2N6O3 — CID 167241835

About 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 167241835) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 167241835
• Molecular Formula: C33H38F2N6O3
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.30
• IUPAC Name: 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-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(C3=C(C)C=CNC3(C)C(C)C)c3nc(-c4c(F)cccc4COC)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C33H38F2N6O3/c1-8-26(42)39-14-15-40(21(5)17-39)30-23-16-25(35)28(27-22(18-44-7)10-9-11-24(27)34)37-31(23)41(32(43)38-30)29-20(4)12-13-36-33(29,6)19(2)3/h8-13,16,19,21,36H,1,14-15,17-18H2,2-7H3/t21-,33?/m0/s1
• InChIKey: CPHSITFCWLKMPL-KEDGCLKXSA-N
• XLogP: 4.87
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 167241835) is 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-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(C3=C(C)C=CNC3(C)C(C)C)c3nc(-c4c(F)cccc4COC)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is CPHSITFCWLKMPL-KEDGCLKXSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-8-26(42)39-14-15-40(21(5)17-39)30-23-16-25(35)28(27-22(18-44-7)10-9-11-24(27)34)37-31(23)41(32(43)38-30)29-20(4)12-13-36-33(29,6)19(2)3/h8-13,16,19,21,36H,1,14-15,17-18H2,2-7H3/t21-,33?/m0/s1.

What are the key properties of 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 604.70 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethyl-2-propan-2-yl-1H-pyridin-3-yl)-6-fluoro-7-[2-fluoro-6-(methoxymethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167241835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).