2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C30H30N8O2 — CID 152884576

About 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 152884576) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
• PubChem CID: 152884576
• Molecular Formula: C30H30N8O2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.25
• IUPAC Name: 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(OCc3ccccc3)cc2N)n1
• InChI: InChI=1S/C30H30N8O2/c1-19(2)38-18-33-36-29(38)24-9-6-10-28(34-24)35-30(39)22-13-26(37-15-25(32-17-37)21-11-12-21)27(14-23(22)31)40-16-20-7-4-3-5-8-20/h3-10,13-15,17-19,21H,11-12,16,31H2,1-2H3,(H,34,35,39)
• InChIKey: UCDJTCGRZUEZQT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 125.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?

The IUPAC name of 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 152884576) is 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

What is the SMILES notation for 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?

The canonical SMILES for 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(OCc3ccccc3)cc2N)n1.

What is the InChIKey of 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?

The InChIKey is UCDJTCGRZUEZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-19(2)38-18-33-36-29(38)24-9-6-10-28(34-24)35-30(39)22-13-26(37-15-25(32-17-37)21-11-12-21)27(14-23(22)31)40-16-20-7-4-3-5-8-20/h3-10,13-15,17-19,21H,11-12,16,31H2,1-2H3,(H,34,35,39).

What are the key properties of 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?

2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 534.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(4-cyclopropylimidazol-1-yl)-4-phenylmethoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 152884576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).