2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide

C₃₀H₂₉N₉O — CID 143629179

About 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide

2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 143629179) has the molecular formula C₃₀H₂₉N₉O and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 143629179
• Molecular Formula: C₃₀H₂₉N₉O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide
• SMILES: [H]/N=C(\n1nc(-c2ccc(-c3cnn(CC(=O)NC(C)C)c3)cc2)cn/c1=N\[H])C1(c2ccc3ncccc3c2)CC1
• InChI: InChI=1S/C30H29N9O/c1-19(2)36-27(40)18-38-17-23(15-35-38)20-5-7-21(8-6-20)26-16-34-29(32)39(37-26)28(31)30(11-12-30)24-9-10-25-22(14-24)4-3-13-33-25/h3-10,13-17,19,31-32H,11-12,18H2,1-2H3,(H,36,40)/b31-28-,32-29+
• InChIKey: IRHUMDPYZHHBRK-LQEKTIAZSA-N
• XLogP: 3.92
• TPSA: 138.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide (CID 143629179) is 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide is [H]/N=C(\n1nc(-c2ccc(-c3cnn(CC(=O)NC(C)C)c3)cc2)cn/c1=N\[H])C1(c2ccc3ncccc3c2)CC1.

What is the InChIKey of 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide?

The InChIKey is IRHUMDPYZHHBRK-LQEKTIAZSA-N. The full InChI is InChI=1S/C30H29N9O/c1-19(2)36-27(40)18-38-17-23(15-35-38)20-5-7-21(8-6-20)26-16-34-29(32)39(37-26)28(31)30(11-12-30)24-9-10-25-22(14-24)4-3-13-33-25/h3-10,13-17,19,31-32H,11-12,18H2,1-2H3,(H,36,40)/b31-28-,32-29+.

What are the key properties of 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide?

2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 531.62 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 143629179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143629179 — identifiers, structure, computed properties (public domain)

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