5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile

C32H29FN6O — CID 66806363

About 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile

5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile (PubChem CID 66806363) has the molecular formula C32H29FN6O and a molecular weight of 532.62 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile
• PubChem CID: 66806363
• Molecular Formula: C32H29FN6O
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.24
• IUPAC Name: 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile
• SMILES: COC1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccc(C#N)cc4nc-3cc2Nc2ccc(C)nc2)CC1
• InChI: InChI=1S/C32H29FN6O/c1-20-3-7-24(19-35-20)37-27-16-30-32(17-28(27)36-23-8-12-26(40-2)13-9-23)39(25-10-5-22(33)6-11-25)31-14-4-21(18-34)15-29(31)38-30/h3-7,10-11,14-17,19,23,26,37H,8-9,12-13H2,1-2H3/b36-28+
• InChIKey: JDJDUMMGNPKZSS-FDEZRRJOSA-N
• XLogP: 6.45
• TPSA: 88.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile?

The IUPAC name of 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile (CID 66806363) is 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile.

What is the SMILES notation for 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile?

The canonical SMILES for 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile is COC1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccc(C#N)cc4nc-3cc2Nc2ccc(C)nc2)CC1.

What is the InChIKey of 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile?

The InChIKey is JDJDUMMGNPKZSS-FDEZRRJOSA-N. The full InChI is InChI=1S/C32H29FN6O/c1-20-3-7-24(19-35-20)37-27-16-30-32(17-28(27)36-23-8-12-26(40-2)13-9-23)39(25-10-5-22(33)6-11-25)31-14-4-21(18-34)15-29(31)38-30/h3-7,10-11,14-17,19,23,26,37H,8-9,12-13H2,1-2H3/b36-28+.

What are the key properties of 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile?

5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile has a molecular weight of 532.62 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-7-(4-methoxycyclohexyl)imino-8-[(6-methyl-3-pyridinyl)amino]phenazine-2-carbonitrile is sourced from PubChem (CID 66806363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).