(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium

C39H40N11O+ — CID 175621891

About (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium

(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (PubChem CID 175621891) has the molecular formula C39H40N11O+ and a molecular weight of 678.83 g/mol. Its IUPAC name is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium.

Molecular Properties

• Compound Name: (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
• PubChem CID: 175621891
• Molecular Formula: C39H40N11O+
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.34
• IUPAC Name: (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
• SMILES: CCCC1/C(=[N+](/C(=O)NCc2ccccc2)c2ccc(-c3cnn(C)c3)cn2)C1CCCNc1ncc(C#N)c(-c2ccc3cn(C)nc3c2)n1
• InChI: InChI=1S/C39H39N11O/c1-4-9-32-33(12-8-17-41-38-43-22-30(19-40)36(46-38)27-13-14-29-24-49(3)47-34(29)18-27)37(32)50(39(51)44-20-26-10-6-5-7-11-26)35-16-15-28(21-42-35)31-23-45-48(2)25-31/h5-7,10-11,13-16,18,21-25,32-33H,4,8-9,12,17,20H2,1-3H3,(H-,41,43,44,46,51)/p+1/b50-37-
• InChIKey: RFJIOOXVIZFTAF-RQWXPARJSA-O
• XLogP: 6.63
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?

The IUPAC name of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (CID 175621891) is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium.

What is the SMILES notation for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?

The canonical SMILES for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is CCCC1/C(=[N+](/C(=O)NCc2ccccc2)c2ccc(-c3cnn(C)c3)cn2)C1CCCNc1ncc(C#N)c(-c2ccc3cn(C)nc3c2)n1.

What is the InChIKey of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?

The InChIKey is RFJIOOXVIZFTAF-RQWXPARJSA-O. The full InChI is InChI=1S/C39H39N11O/c1-4-9-32-33(12-8-17-41-38-43-22-30(19-40)36(46-38)27-13-14-29-24-49(3)47-34(29)18-27)37(32)50(39(51)44-20-26-10-6-5-7-11-26)35-16-15-28(21-42-35)31-23-45-48(2)25-31/h5-7,10-11,13-16,18,21-25,32-33H,4,8-9,12,17,20H2,1-3H3,(H-,41,43,44,46,51)/p+1/b50-37-.

What are the key properties of (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?

(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium has a molecular weight of 678.83 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-(2-methylindazol-6-yl)pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 175621891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).