4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide

C27H25N7O3 — CID 171617755

About 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide

4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide (PubChem CID 171617755) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide
• PubChem CID: 171617755
• Molecular Formula: C27H25N7O3
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.20
• IUPAC Name: 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide
• SMILES: C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC34CC(C3)C4)c(OC)c2)cc1
• InChI: InChI=1S/C27H25N7O3/c1-3-21(35)31-18-7-4-16(5-8-18)23-22(24-25(28)29-14-30-34(24)33-23)17-6-9-19(20(10-17)37-2)26(36)32-27-11-15(12-27)13-27/h3-10,14-15H,1,11-13H2,2H3,(H,31,35)(H,32,36)(H2,28,29,30)
• InChIKey: OTJQQGRSPDNLEA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 136.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide?

The IUPAC name of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide (CID 171617755) is 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide.

What is the SMILES notation for 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide?

The canonical SMILES for 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)NC34CC(C3)C4)c(OC)c2)cc1.

What is the InChIKey of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide?

The InChIKey is OTJQQGRSPDNLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-3-21(35)31-18-7-4-16(5-8-18)23-22(24-25(28)29-14-30-34(24)33-23)17-6-9-19(20(10-17)37-2)26(36)32-27-11-15(12-27)13-27/h3-10,14-15H,1,11-13H2,2H3,(H,31,35)(H,32,36)(H2,28,29,30).

What are the key properties of 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide?

4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide has a molecular weight of 495.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide is sourced from PubChem (CID 171617755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).