4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C27H30Cl2FN7O — CID 158113481

About 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 158113481) has the molecular formula C27H30Cl2FN7O and a molecular weight of 558.49 g/mol. Its IUPAC name is 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

• Compound Name: 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
• PubChem CID: 158113481
• Molecular Formula: C27H30Cl2FN7O
• Molecular Weight: 558.49 g/mol
• Exact Mass: 557.19
• IUPAC Name: 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
• SMILES: Cc1cc(-c2cnc(F)c(Cl)c2)ncn1.Cc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ncn1
• InChI: InChI=1S/C17H23ClN4O.C10H7ClFN3/c1-11(2)7-17(4,19)9-23-16-14(18)6-13(8-20-16)15-5-12(3)21-10-22-15;1-6-2-9(15-5-14-6)7-3-8(11)10(12)13-4-7/h5-6,8,10-11H,7,9,19H2,1-4H3;2-5H,1H3/t17-;/m0./s1
• InChIKey: FQSJPIJCNKCDHS-LMOVPXPDSA-N
• XLogP: 6.28
• TPSA: 112.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?

The IUPAC name of 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 158113481) is 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

What is the SMILES notation for 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?

The canonical SMILES for 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is Cc1cc(-c2cnc(F)c(Cl)c2)ncn1.Cc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ncn1.

What is the InChIKey of 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?

The InChIKey is FQSJPIJCNKCDHS-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H23ClN4O.C10H7ClFN3/c1-11(2)7-17(4,19)9-23-16-14(18)6-13(8-20-16)15-5-12(3)21-10-22-15;1-6-2-9(15-5-14-6)7-3-8(11)10(12)13-4-7/h5-6,8,10-11H,7,9,19H2,1-4H3;2-5H,1H3/t17-;/m0./s1.

What are the key properties of 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?

4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 558.49 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-6-fluoro-3-pyridinyl)-6-methylpyrimidine;(2S)-1-[[3-chloro-5-(6-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 158113481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).