7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C31H29F3N8O2 — CID 155332285

About 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 155332285) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 155332285
• Molecular Formula: C31H29F3N8O2
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.24
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H29F3N8O2/c1-15-13-40(30(43)16(2)32)10-11-41(15)28-19-12-21(34)26(23-20(33)4-3-5-22(23)35)38-29(19)42(31(44)39-28)27-24(17-6-7-17)36-14-37-25(27)18-8-9-18/h3-5,12,14-15,17-18H,2,6-11,13,35H2,1H3/t15-/m0/s1
• InChIKey: KLATYZUKCLXAMR-HNNXBMFYSA-N
• XLogP: 4.37
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 155332285) is 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=C(F)C(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is KLATYZUKCLXAMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-15-13-40(30(43)16(2)32)10-11-41(15)28-19-12-21(34)26(23-20(33)4-3-5-22(23)35)38-29(19)42(31(44)39-28)27-24(17-6-7-17)36-14-37-25(27)18-8-9-18/h3-5,12,14-15,17-18H,2,6-11,13,35H2,1H3/t15-/m0/s1.

What are the key properties of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 602.62 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 155332285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).