7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

C29H30F2N8O2 — CID 170281903

About 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 170281903) has the molecular formula C29H30F2N8O2 and a molecular weight of 560.61 g/mol. Its IUPAC name is 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 170281903
• Molecular Formula: C29H30F2N8O2
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.25
• IUPAC Name: 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4nc(N)ccc4F)c(F)cc23)C(C)C1
• InChI: InChI=1S/C29H30F2N8O2/c1-6-22(40)37-11-12-38(17(5)14-37)27-18-13-20(31)25(24-19(30)7-8-21(32)34-24)35-28(18)39(29(41)36-27)26-16(4)9-10-33-23(26)15(2)3/h6-10,13,15,17H,1,11-12,14H2,2-5H3,(H2,32,34)
• InChIKey: UDTSRTPVNBZNPK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
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 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 170281903) is 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4nc(N)ccc4F)c(F)cc23)C(C)C1.

What is the InChIKey of 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is UDTSRTPVNBZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O2/c1-6-22(40)37-11-12-38(17(5)14-37)27-18-13-20(31)25(24-19(30)7-8-21(32)34-24)35-28(18)39(29(41)36-27)26-16(4)9-10-33-23(26)15(2)3/h6-10,13,15,17H,1,11-12,14H2,2-5H3,(H2,32,34).

What are the key properties of 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 560.61 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-amino-3-fluoro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 170281903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).