8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C28H27ClF2N6O2 — CID 59631140

About 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 59631140) has the molecular formula C28H27ClF2N6O2 and a molecular weight of 553.01 g/mol. Its IUPAC name is 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

• Compound Name: 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• PubChem CID: 59631140
• Molecular Formula: C28H27ClF2N6O2
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.19
• IUPAC Name: 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• SMILES: Cc1c(-c2ccccn2)nc2c(Cl)c(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
• InChI: InChI=1S/C28H27ClF2N6O2/c1-17-25(21-4-2-3-5-32-21)35-27-23(19(30)15-20(31)24(27)29)26(17)34-22-14-18(36-6-10-38-11-7-36)16-33-28(22)37-8-12-39-13-9-37/h2-5,14-16H,6-13H2,1H3,(H,34,35)
• InChIKey: JNVOSLRPHVSDCC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The IUPAC name of 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 59631140) is 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

What is the SMILES notation for 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The canonical SMILES for 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2c(Cl)c(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.

What is the InChIKey of 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The InChIKey is JNVOSLRPHVSDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N6O2/c1-17-25(21-4-2-3-5-32-21)35-27-23(19(30)15-20(31)24(27)29)26(17)34-22-14-18(36-6-10-38-11-7-36)16-33-28(22)37-8-12-39-13-9-37/h2-5,14-16H,6-13H2,1H3,(H,34,35).

What are the key properties of 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 553.01 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 59631140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).