N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide

C26H22N8O3 — CID 171617647

About N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide

N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide (PubChem CID 171617647) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 171617647
• Molecular Formula: C26H22N8O3
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.18
• IUPAC Name: N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)c3nccn3C)c(OC)c2)cc1
• InChI: InChI=1S/C26H22N8O3/c1-4-20(35)31-17-8-5-15(6-9-17)22-21(23-25(27)29-14-30-34(23)32-22)16-7-10-18(19(13-16)37-3)24(36)26-28-11-12-33(26)2/h4-14H,1H2,2-3H3,(H,31,35)(H2,27,29,30)
• InChIKey: KTWNTAATCYZZMZ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 142.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
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 N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide (CID 171617647) is N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)c3nccn3C)c(OC)c2)cc1.

What is the InChIKey of N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?

The InChIKey is KTWNTAATCYZZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O3/c1-4-20(35)31-17-8-5-15(6-9-17)22-21(23-25(27)29-14-30-34(23)32-22)16-7-10-18(19(13-16)37-3)24(36)26-28-11-12-33(26)2/h4-14H,1H2,2-3H3,(H,31,35)(H2,27,29,30).

What are the key properties of N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?

N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide has a molecular weight of 494.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171617647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).