3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide

C32H37N9O2 — CID 67356341

About 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide

3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide (PubChem CID 67356341) has the molecular formula C32H37N9O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide
• PubChem CID: 67356341
• Molecular Formula: C32H37N9O2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.31
• IUPAC Name: 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide
• SMILES: COCCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cccc(C(C)(C)C#N)c5)cnc4C)nn3)c2)CC1
• InChI: InChI=1S/C32H37N9O2/c1-23-30(17-27(19-35-23)36-31(42)24-7-5-8-26(15-24)32(2,3)22-33)41-21-29(37-38-41)25-16-28(20-34-18-25)40-12-10-39(11-13-40)9-6-14-43-4/h5,7-8,15-21H,6,9-14H2,1-4H3,(H,36,42)
• InChIKey: MUEXAMDMACUPAD-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 125.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide (CID 67356341) is 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide is COCCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cccc(C(C)(C)C#N)c5)cnc4C)nn3)c2)CC1.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide?

The InChIKey is MUEXAMDMACUPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O2/c1-23-30(17-27(19-35-23)36-31(42)24-7-5-8-26(15-24)32(2,3)22-33)41-21-29(37-38-41)25-16-28(20-34-18-25)40-12-10-39(11-13-40)9-6-14-43-4/h5,7-8,15-21H,6,9-14H2,1-4H3,(H,36,42).

What are the key properties of 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide?

3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide has a molecular weight of 579.71 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67356341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).