4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide

C27H26FN7O4 — CID 171853239

About 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide

4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide (PubChem CID 171853239) has the molecular formula C27H26FN7O4 and a molecular weight of 531.55 g/mol. Its IUPAC name is 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide
• PubChem CID: 171853239
• Molecular Formula: C27H26FN7O4
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.20
• IUPAC Name: 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC3(C)CC3)c(OC)c2)c(OC)c1
• InChI: InChI=1S/C27H26FN7O4/c1-14(28)25(36)32-16-6-8-17(20(12-16)39-4)22-21(23-24(29)30-13-31-35(23)34-22)15-5-7-18(19(11-15)38-3)26(37)33-27(2)9-10-27/h5-8,11-13H,1,9-10H2,2-4H3,(H,32,36)(H,33,37)(H2,29,30,31)
• InChIKey: LBHRVSRZKCPNHT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 145.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
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 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide?

The IUPAC name of 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide (CID 171853239) is 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide.

What is the SMILES notation for 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide?

The canonical SMILES for 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide is C=C(F)C(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC3(C)CC3)c(OC)c2)c(OC)c1.

What is the InChIKey of 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide?

The InChIKey is LBHRVSRZKCPNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O4/c1-14(28)25(36)32-16-6-8-17(20(12-16)39-4)22-21(23-24(29)30-13-31-35(23)34-22)15-5-7-18(19(11-15)38-3)26(37)33-27(2)9-10-27/h5-8,11-13H,1,9-10H2,2-4H3,(H,32,36)(H,33,37)(H2,29,30,31).

What are the key properties of 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide?

4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide has a molecular weight of 531.55 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide is sourced from PubChem (CID 171853239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).