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

C36H42N11O2+ — CID 175620984

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

(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (PubChem CID 175620984) has the molecular formula C36H42N11O2+ and a molecular weight of 660.81 g/mol. Its IUPAC name is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[(5-oxopyrrolidin-2-yl)methylamino]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-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
• PubChem CID: 175620984
• Molecular Formula: C36H42N11O2+
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.35
• IUPAC Name: (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[(5-oxopyrrolidin-2-yl)methylamino]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(NCC2CCC(=O)N2)n1
• InChI: InChI=1S/C36H41N11O2/c1-3-8-29-30(11-7-16-38-35-41-20-26(17-37)34(45-35)40-22-28-13-15-32(48)44-28)33(29)47(36(49)42-18-24-9-5-4-6-10-24)31-14-12-25(19-39-31)27-21-43-46(2)23-27/h4-6,9-10,12,14,19-21,23,28-30H,3,7-8,11,13,15-16,18,22H2,1-2H3,(H3-,38,40,41,42,44,45,48,49)/p+1/b47-33-
• InChIKey: IDBHZPUEWKVGFH-GYHSTGKTSA-O
• XLogP: 4.77
• TPSA: 165.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
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-[(5-oxopyrrolidin-2-yl)methylamino]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-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (CID 175620984) is (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[(5-oxopyrrolidin-2-yl)methylamino]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-[(5-oxopyrrolidin-2-yl)methylamino]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-[(5-oxopyrrolidin-2-yl)methylamino]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(NCC2CCC(=O)N2)n1.

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

The InChIKey is IDBHZPUEWKVGFH-GYHSTGKTSA-O. The full InChI is InChI=1S/C36H41N11O2/c1-3-8-29-30(11-7-16-38-35-41-20-26(17-37)34(45-35)40-22-28-13-15-32(48)44-28)33(29)47(36(49)42-18-24-9-5-4-6-10-24)31-14-12-25(19-39-31)27-21-43-46(2)23-27/h4-6,9-10,12,14,19-21,23,28-30H,3,7-8,11,13,15-16,18,22H2,1-2H3,(H3-,38,40,41,42,44,45,48,49)/p+1/b47-33-.

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

(Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium has a molecular weight of 660.81 g/mol, XLogP of 4.77, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-benzylcarbamoyl-[2-[3-[[5-cyano-4-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 175620984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).