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

C29H24F2N8O2 — CID 167571117

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

1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 167571117) has the molecular formula C29H24F2N8O2 and a molecular weight of 554.56 g/mol. Its IUPAC name is 1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• PubChem CID: 167571117
• Molecular Formula: C29H24F2N8O2
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.20
• IUPAC Name: 1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC=C(c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4C(F)F)c3n2)CC1
• InChI: InChI=1S/C29H24F2N8O2/c1-3-26(40)38-9-6-18(7-10-38)21-4-5-22-27(36-21)29(34-15-32-22)37-23-12-17(2)24(14-20(23)28(30)31)41-19-8-11-39-25(13-19)33-16-35-39/h3-6,8,11-16,28H,1,7,9-10H2,2H3,(H,32,34,37)
• InChIKey: KYBMYYLDWVQYMH-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 110.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	5.65
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 1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 167571117) is 1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC=C(c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4C(F)F)c3n2)CC1.

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

The InChIKey is KYBMYYLDWVQYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N8O2/c1-3-26(40)38-9-6-18(7-10-38)21-4-5-22-27(36-21)29(34-15-32-22)37-23-12-17(2)24(14-20(23)28(30)31)41-19-8-11-39-25(13-19)33-16-35-39/h3-6,8,11-16,28H,1,7,9-10H2,2H3,(H,32,34,37).

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

1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 554.56 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(difluoromethyl)-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167571117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).