1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

C28H24FN9O2 — CID 170600729

About 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 170600729) has the molecular formula C28H24FN9O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• PubChem CID: 170600729
• Molecular Formula: C28H24FN9O2
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2ncc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)=CC1C
• InChI: InChI=1S/C28H24FN9O2/c1-4-25(39)37-7-5-18(10-17(37)3)27-30-13-22-26(36-27)28(33-14-31-22)35-21-9-16(2)23(12-20(21)29)40-19-6-8-38-24(11-19)32-15-34-38/h4,6,8-15,17H,1,5,7H2,2-3H3,(H,31,33,35)
• InChIKey: OCQWIGZNPQEAIQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 123.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 170600729) is 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ncc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)=CC1C.

What is the InChIKey of 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The InChIKey is OCQWIGZNPQEAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN9O2/c1-4-25(39)37-7-5-18(10-17(37)3)27-30-13-22-26(36-27)28(33-14-31-22)35-21-9-16(2)23(12-20(21)29)40-19-6-8-38-24(11-19)32-15-34-38/h4,6,8-15,17H,1,5,7H2,2-3H3,(H,31,33,35).

What are the key properties of 1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

1-[4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 537.56 g/mol, XLogP of 4.64, 6 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-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170600729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).