3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C28H31F3N6O2 — CID 155207239

About 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 155207239) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 155207239
• Molecular Formula: C28H31F3N6O2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.25
• IUPAC Name: 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#C/C(N)=C/C=C(\N)NC=O
• InChI: InChI=1S/C28H31F3N6O2/c1-19-3-4-22(15-21(19)5-6-24(32)7-8-26(33)34-18-38)27(39)35-25-14-20(13-23(16-25)28(29,30)31)17-37-11-9-36(2)10-12-37/h3-4,7-8,13-16,18H,9-12,17,32-33H2,1-2H3,(H,34,38)(H,35,39)/b24-7-,26-8+
• InChIKey: ULYJRVSDRDICCM-TTXDEBRHSA-N
• XLogP: 2.75
• TPSA: 116.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 155207239) is 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#C/C(N)=C/C=C(\N)NC=O.

What is the InChIKey of 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is ULYJRVSDRDICCM-TTXDEBRHSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-19-3-4-22(15-21(19)5-6-24(32)7-8-26(33)34-18-38)27(39)35-25-14-20(13-23(16-25)28(29,30)31)17-37-11-9-36(2)10-12-37/h3-4,7-8,13-16,18H,9-12,17,32-33H2,1-2H3,(H,34,38)(H,35,39)/b24-7-,26-8+.

What are the key properties of 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?

3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 540.59 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3Z,5E)-3,6-diamino-6-formamidohexa-3,5-dien-1-ynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155207239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).