1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C29H27FN8O3 — CID 166543978

About 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166543978) has the molecular formula C29H27FN8O3 and a molecular weight of 554.59 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166543978
• Molecular Formula: C29H27FN8O3
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.22
• IUPAC Name: 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(Oc5cnc6cn(C)nc6c5)c(C)c4F)c3n2)CC1
• InChI: InChI=1S/C29H27FN8O3/c1-4-26(39)38-11-9-18(10-12-38)41-25-8-6-21-28(35-25)29(33-16-32-21)34-20-5-7-24(17(2)27(20)30)40-19-13-22-23(31-14-19)15-37(3)36-22/h4-8,13-16,18H,1,9-12H2,2-3H3,(H,32,33,34)
• InChIKey: KIHREHJOPWVPJA-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 120.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	4.85
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-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166543978) is 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(Oc5cnc6cn(C)nc6c5)c(C)c4F)c3n2)CC1.

What is the InChIKey of 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is KIHREHJOPWVPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O3/c1-4-26(39)38-11-9-18(10-12-38)41-25-8-6-21-28(35-25)29(33-16-32-21)34-20-5-7-24(17(2)27(20)30)40-19-13-22-23(31-14-19)15-37(3)36-22/h4-8,13-16,18H,1,9-12H2,2-3H3,(H,32,33,34).

What are the key properties of 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 554.59 g/mol, XLogP of 4.85, 7 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-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166543978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).