4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile

C34H34ClN7OS — CID 23438112

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile (PubChem CID 23438112) has the molecular formula C34H34ClN7OS and a molecular weight of 624.21 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
• PubChem CID: 23438112
• Molecular Formula: C34H34ClN7OS
• Molecular Weight: 624.21 g/mol
• Exact Mass: 623.22
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
• SMILES: Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CNCCCN5CCOCC5)cc4)ccc23)cc1Cl
• InChI: InChI=1S/C34H34ClN7OS/c1-41-14-12-38-34(41)44-32-10-8-28(20-30(32)35)40-33-27(21-36)23-39-31-19-26(7-9-29(31)33)25-5-3-24(4-6-25)22-37-11-2-13-42-15-17-43-18-16-42/h3-10,12,14,19-20,23,37H,2,11,13,15-18,22H2,1H3,(H,39,40)
• InChIKey: FWEBBTGMIQHKMS-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 91.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.21
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile (CID 23438112) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CNCCCN5CCOCC5)cc4)ccc23)cc1Cl.

What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?

The InChIKey is FWEBBTGMIQHKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN7OS/c1-41-14-12-38-34(41)44-32-10-8-28(20-30(32)35)40-33-27(21-36)23-39-31-19-26(7-9-29(31)33)25-5-3-24(4-6-25)22-37-11-2-13-42-15-17-43-18-16-42/h3-10,12,14,19-20,23,37H,2,11,13,15-18,22H2,1H3,(H,39,40).

What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile has a molecular weight of 624.21 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).