2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile

C27H24ClF3N8O2 — CID 135386664

About 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 135386664) has the molecular formula C27H24ClF3N8O2 and a molecular weight of 584.99 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 135386664
• Molecular Formula: C27H24ClF3N8O2
• Molecular Weight: 584.99 g/mol
• Exact Mass: 584.17
• IUPAC Name: 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile
• SMILES: CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(N2CCOC(C(F)(F)F)C2)cn1
• InChI: InChI=1S/C27H24ClF3N8O2/c1-15(26-34-12-17(13-35-26)39-7-8-41-23(14-39)27(29,30)31)36-21-10-24(40)38(2)22-4-3-16(9-18(21)22)37-20-5-6-33-25(28)19(20)11-32/h3-6,9-10,12-13,15,23,36H,7-8,14H2,1-2H3,(H,33,37)
• InChIKey: XGXBYETVRJAMPP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.99
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile (CID 135386664) is 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile is CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(N2CCOC(C(F)(F)F)C2)cn1.

What is the InChIKey of 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile?

The InChIKey is XGXBYETVRJAMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N8O2/c1-15(26-34-12-17(13-35-26)39-7-8-41-23(14-39)27(29,30)31)36-21-10-24(40)38(2)22-4-3-16(9-18(21)22)37-20-5-6-33-25(28)19(20)11-32/h3-6,9-10,12-13,15,23,36H,7-8,14H2,1-2H3,(H,33,37).

What are the key properties of 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile?

2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 584.99 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135386664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).