1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C29H25ClFN7O3 — CID 166544104

About 1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166544104) has the molecular formula C29H25ClFN7O3 and a molecular weight of 574.02 g/mol. Its IUPAC name is 1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-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-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166544104
• Molecular Formula: C29H25ClFN7O3
• Molecular Weight: 574.02 g/mol
• Exact Mass: 573.17
• IUPAC Name: 1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4cc(Cl)c(Oc5ccc6cn(C)nc6c5)cc4F)c3n2)CC1
• InChI: InChI=1S/C29H25ClFN7O3/c1-3-27(39)38-10-8-18(9-11-38)41-26-7-6-22-28(35-26)29(33-16-32-22)34-24-13-20(30)25(14-21(24)31)40-19-5-4-17-15-37(2)36-23(17)12-19/h3-7,12-16,18H,1,8-11H2,2H3,(H,32,33,34)
• InChIKey: QKILRFYTUGAKGX-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 107.29 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	574.02
LogP ≤ 5	5.80
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-[5-chloro-2-fluoro-4-(2-methylindazol-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-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166544104) is 1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-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-[5-chloro-2-fluoro-4-(2-methylindazol-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-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4cc(Cl)c(Oc5ccc6cn(C)nc6c5)cc4F)c3n2)CC1.

What is the InChIKey of 1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is QKILRFYTUGAKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN7O3/c1-3-27(39)38-10-8-18(9-11-38)41-26-7-6-22-28(35-26)29(33-16-32-22)34-24-13-20(30)25(14-21(24)31)40-19-5-4-17-15-37(2)36-23(17)12-19/h3-7,12-16,18H,1,8-11H2,2H3,(H,32,33,34).

What are the key properties of 1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 574.02 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166544104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).