4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide

C28H36N6O — CID 167220122

About 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide

4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide (PubChem CID 167220122) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide
• PubChem CID: 167220122
• Molecular Formula: C28H36N6O
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.30
• IUPAC Name: 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide
• SMILES: Cc1cc(/C(N)=C/c2c(-c3ccc(C(=O)N(C)C)cc3)c[nH]c2N)cc(C)c1N1CCN(C)CC1
• InChI: InChI=1S/C28H36N6O/c1-18-14-22(15-19(2)26(18)34-12-10-33(5)11-13-34)25(29)16-23-24(17-31-27(23)30)20-6-8-21(9-7-20)28(35)32(3)4/h6-9,14-17,31H,10-13,29-30H2,1-5H3/b25-16-
• InChIKey: FWPBZUGIZQAJDL-XYGWBWBKSA-N
• XLogP: 3.79
• TPSA: 94.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide (CID 167220122) is 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide is Cc1cc(/C(N)=C/c2c(-c3ccc(C(=O)N(C)C)cc3)c[nH]c2N)cc(C)c1N1CCN(C)CC1.

What is the InChIKey of 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide?

The InChIKey is FWPBZUGIZQAJDL-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H36N6O/c1-18-14-22(15-19(2)26(18)34-12-10-33(5)11-13-34)25(29)16-23-24(17-31-27(23)30)20-6-8-21(9-7-20)28(35)32(3)4/h6-9,14-17,31H,10-13,29-30H2,1-5H3/b25-16-.

What are the key properties of 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide?

4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide has a molecular weight of 472.64 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 167220122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).