1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C33H34F2N8O2 — CID 162482765

About 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 162482765) has the molecular formula C33H34F2N8O2 and a molecular weight of 612.69 g/mol. Its IUPAC name is 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 162482765
• Molecular Formula: C33H34F2N8O2
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.28
• IUPAC Name: 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)nc4c(ncn4C)c3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@H]1C
• InChI: InChI=1S/C33H34F2N8O2/c1-8-25(44)41-14-19(5)42(15-18(41)4)30-22-13-24(35)27(21-11-9-10-12-23(21)34)38-31(22)43(33(45)39-30)29-20(6)37-32-28(26(29)17(2)3)36-16-40(32)7/h8-13,16-19H,1,14-15H2,2-7H3/t18-,19+/m1/s1
• InChIKey: AXDJJFSCNCMWFF-MOPGFXCFSA-N
• XLogP: 5.05
• TPSA: 102.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 162482765) is 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)nc4c(ncn4C)c3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@H]1C.

What is the InChIKey of 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is AXDJJFSCNCMWFF-MOPGFXCFSA-N. The full InChI is InChI=1S/C33H34F2N8O2/c1-8-25(44)41-14-19(5)42(15-18(41)4)30-22-13-24(35)27(21-11-9-10-12-23(21)34)38-31(22)43(33(45)39-30)29-20(6)37-32-28(26(29)17(2)3)36-16-40(32)7/h8-13,16-19H,1,14-15H2,2-7H3/t18-,19+/m1/s1.

What are the key properties of 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 612.69 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethyl-7-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 162482765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).