N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide

C27H20F2N8O2 — CID 171617591

About N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide

N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide (PubChem CID 171617591) has the molecular formula C27H20F2N8O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide
• PubChem CID: 171617591
• Molecular Formula: C27H20F2N8O2
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3nccc(C4CC4)n3)c(F)c2)cc1
• InChI: InChI=1S/C27H20F2N8O2/c1-14(28)26(38)34-18-7-4-16(5-8-18)23-22(24-25(30)32-13-33-37(24)36-23)17-6-9-21(19(29)12-17)39-27-31-11-10-20(35-27)15-2-3-15/h4-13,15H,1-3H2,(H,34,38)(H2,30,32,33)
• InChIKey: DBVCFTQNAOQQRT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 133.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
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 N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide (CID 171617591) is N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(Oc3nccc(C4CC4)n3)c(F)c2)cc1.

What is the InChIKey of N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

The InChIKey is DBVCFTQNAOQQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N8O2/c1-14(28)26(38)34-18-7-4-16(5-8-18)23-22(24-25(30)32-13-33-37(24)36-23)17-6-9-21(19(29)12-17)39-27-31-11-10-20(35-27)15-2-3-15/h4-13,15H,1-3H2,(H,34,38)(H2,30,32,33).

What are the key properties of N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide?

N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 526.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-(4-cyclopropylpyrimidin-2-yl)oxy-3-fluorophenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 171617591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).