8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C28H24Cl2FN9OS — CID 134196326

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196326) has the molecular formula C28H24Cl2FN9OS and a molecular weight of 624.53 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196326
• Molecular Formula: C28H24Cl2FN9OS
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.12
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(NC(c3cscn3)c3cn(CCN4CCOCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H24Cl2FN9OS/c29-21-10-18(1-2-23(21)31)35-26-17(12-32)13-33-27-20(26)9-19(11-22(27)30)36-28(25-15-42-16-34-25)24-14-40(38-37-24)4-3-39-5-7-41-8-6-39/h1-2,9-11,13-16,28,36H,3-8H2,(H,33,35)
• InChIKey: AHLBTINATBAKTH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 116.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196326) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(NC(c3cscn3)c3cn(CCN4CCOCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is AHLBTINATBAKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN9OS/c29-21-10-18(1-2-23(21)31)35-26-17(12-32)13-33-27-20(26)9-19(11-22(27)30)36-28(25-15-42-16-34-25)24-14-40(38-37-24)4-3-39-5-7-41-8-6-39/h1-2,9-11,13-16,28,36H,3-8H2,(H,33,35).

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 624.53 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[1-(2-morpholin-4-ylethyl)triazol-4-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).