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

C27H38N8S — CID 167220208

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

3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine (PubChem CID 167220208) has the molecular formula C27H38N8S and a molecular weight of 506.72 g/mol. Its IUPAC name is 3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine.

Molecular Properties

• Compound Name: 3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine
• PubChem CID: 167220208
• Molecular Formula: C27H38N8S
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.29
• IUPAC Name: 3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine
• SMILES: Cc1cc(/C(N)=C/c2c(-c3csc(N4CCN(C)CC4)n3)c[nH]c2N)cc(C)c1N1CCN(C)CC1
• InChI: InChI=1S/C27H38N8S/c1-18-13-20(14-19(2)25(18)34-9-5-32(3)6-10-34)23(28)15-21-22(16-30-26(21)29)24-17-36-27(31-24)35-11-7-33(4)8-12-35/h13-17,30H,5-12,28-29H2,1-4H3/b23-15-
• InChIKey: GPAHGQMZBIMCMH-HAHDFKILSA-N
• XLogP: 3.30
• TPSA: 93.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine (CID 167220208) is 3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine.

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

The canonical SMILES for 3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine is Cc1cc(/C(N)=C/c2c(-c3csc(N4CCN(C)CC4)n3)c[nH]c2N)cc(C)c1N1CCN(C)CC1.

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

The InChIKey is GPAHGQMZBIMCMH-HAHDFKILSA-N. The full InChI is InChI=1S/C27H38N8S/c1-18-13-20(14-19(2)25(18)34-9-5-32(3)6-10-34)23(28)15-21-22(16-30-26(21)29)24-17-36-27(31-24)35-11-7-33(4)8-12-35/h13-17,30H,5-12,28-29H2,1-4H3/b23-15-.

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

3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine has a molecular weight of 506.72 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine is sourced from PubChem (CID 167220208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).