1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one

C29H26FN9O2 — CID 167268340

About 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one

1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one (PubChem CID 167268340) has the molecular formula C29H26FN9O2 and a molecular weight of 551.59 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one
• PubChem CID: 167268340
• Molecular Formula: C29H26FN9O2
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.22
• IUPAC Name: 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)CC1C
• InChI: InChI=1S/C29H26FN9O2/c1-4-5-26(40)38-13-12-37(15-18(38)2)24-9-7-22-28(36-24)29(33-16-31-22)35-21-6-8-23(19(3)27(21)30)41-20-10-11-39-25(14-20)32-17-34-39/h6-11,14,16-18H,12-13,15H2,1-3H3,(H,31,33,35)
• InChIKey: LGQMYDBCCALNRT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one (CID 167268340) is 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)CC1C.

What is the InChIKey of 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one?

The InChIKey is LGQMYDBCCALNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O2/c1-4-5-26(40)38-13-12-37(15-18(38)2)24-9-7-22-28(36-24)29(33-16-31-22)35-21-6-8-23(19(3)27(21)30)41-20-10-11-39-25(14-20)32-17-34-39/h6-11,14,16-18H,12-13,15H2,1-3H3,(H,31,33,35).

What are the key properties of 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one?

1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one has a molecular weight of 551.59 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2-methylpiperazin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 167268340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).