8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C27H20Cl2N8O — CID 134196192

About 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134196192) has the molecular formula C27H20Cl2N8O and a molecular weight of 543.42 g/mol. Its IUPAC name is 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196192
• Molecular Formula: C27H20Cl2N8O
• Molecular Weight: 543.42 g/mol
• Exact Mass: 542.11
• IUPAC Name: 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(NC(c3cccnc3)c3cn(C4COC4)nn3)cc2c1Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H20Cl2N8O/c28-18-4-1-5-19(7-18)33-25-17(10-30)12-32-27-22(25)8-20(9-23(27)29)34-26(16-3-2-6-31-11-16)24-13-37(36-35-24)21-14-38-15-21/h1-9,11-13,21,26,34H,14-15H2,(H,32,33)
• InChIKey: FRBOBOVHDOQBIY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 134196192) is 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(NC(c3cccnc3)c3cn(C4COC4)nn3)cc2c1Nc1cccc(Cl)c1.

What is the InChIKey of 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is FRBOBOVHDOQBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N8O/c28-18-4-1-5-19(7-18)33-25-17(10-30)12-32-27-22(25)8-20(9-23(27)29)34-26(16-3-2-6-31-11-16)24-13-37(36-35-24)21-14-38-15-21/h1-9,11-13,21,26,34H,14-15H2,(H,32,33).

What are the key properties of 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 543.42 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).