cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone

C28H35N9O — CID 137490157

About cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone

cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone (PubChem CID 137490157) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 137490157
• Molecular Formula: C28H35N9O
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.30
• IUPAC Name: cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone
• SMILES: C=N/C(=C\C(=C/C)CN1CCN(C(=O)C2CC2)CC1)Nc1nc2ccc(-c3cc(N(C)C)ncn3)cc2[nH]1
• InChI: InChI=1S/C28H35N9O/c1-5-19(17-36-10-12-37(13-11-36)27(38)20-6-7-20)14-25(29-2)34-28-32-22-9-8-21(15-24(22)33-28)23-16-26(35(3)4)31-18-30-23/h5,8-9,14-16,18,20H,2,6-7,10-13,17H2,1,3-4H3,(H2,32,33,34)/b19-5+,25-14+
• InChIKey: AQKAPEMFDSHTQB-DZOLPXDESA-N
• XLogP: 3.54
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone (CID 137490157) is cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone is C=N/C(=C\C(=C/C)CN1CCN(C(=O)C2CC2)CC1)Nc1nc2ccc(-c3cc(N(C)C)ncn3)cc2[nH]1.

What is the InChIKey of cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone?

The InChIKey is AQKAPEMFDSHTQB-DZOLPXDESA-N. The full InChI is InChI=1S/C28H35N9O/c1-5-19(17-36-10-12-37(13-11-36)27(38)20-6-7-20)14-25(29-2)34-28-32-22-9-8-21(15-24(22)33-28)23-16-26(35(3)4)31-18-30-23/h5,8-9,14-16,18,20H,2,6-7,10-13,17H2,1,3-4H3,(H2,32,33,34)/b19-5+,25-14+.

What are the key properties of cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone?

cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone has a molecular weight of 513.65 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-[(E)-2-[(Z)-2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-2-(methylideneamino)ethenyl]but-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 137490157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).