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

C39H44N11O2+ — CID 175621695

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

(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (PubChem CID 175621695) has the molecular formula C39H44N11O2+ and a molecular weight of 698.86 g/mol. Its IUPAC name is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[1-(oxan-4-yl)pyrazol-4-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-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
• PubChem CID: 175621695
• Molecular Formula: C39H44N11O2+
• Molecular Weight: 698.86 g/mol
• Exact Mass: 698.37
• IUPAC Name: (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[1-(oxan-4-yl)pyrazol-4-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(-c2cnn(C3CCOCC3)c2)n1
• InChI: InChI=1S/C39H43N11O2/c1-3-8-33-34(11-7-16-41-38-43-22-29(19-40)36(47-38)31-24-46-49(26-31)32-14-17-52-18-15-32)37(33)50(39(51)44-20-27-9-5-4-6-10-27)35-13-12-28(21-42-35)30-23-45-48(2)25-30/h4-6,9-10,12-13,21-26,32-34H,3,7-8,11,14-18,20H2,1-2H3,(H-,41,43,44,47,51)/p+1/b50-37-
• InChIKey: ROAKABAAAZAMCB-RQWXPARJSA-O
• XLogP: 6.29
• TPSA: 151.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[1-(oxan-4-yl)pyrazol-4-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-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (CID 175621695) is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[1-(oxan-4-yl)pyrazol-4-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-[1-(oxan-4-yl)pyrazol-4-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-[1-(oxan-4-yl)pyrazol-4-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(-c2cnn(C3CCOCC3)c2)n1.

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

The InChIKey is ROAKABAAAZAMCB-RQWXPARJSA-O. The full InChI is InChI=1S/C39H43N11O2/c1-3-8-33-34(11-7-16-41-38-43-22-29(19-40)36(47-38)31-24-46-49(26-31)32-14-17-52-18-15-32)37(33)50(39(51)44-20-27-9-5-4-6-10-27)35-13-12-28(21-42-35)30-23-45-48(2)25-30/h4-6,9-10,12-13,21-26,32-34H,3,7-8,11,14-18,20H2,1-2H3,(H-,41,43,44,47,51)/p+1/b50-37-.

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

(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium has a molecular weight of 698.86 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 175621695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).