6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C22H22ClF5N6O — CID 11203130

About 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 11203130) has the molecular formula C22H22ClF5N6O and a molecular weight of 516.90 g/mol. Its IUPAC name is 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• PubChem CID: 11203130
• Molecular Formula: C22H22ClF5N6O
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.15
• IUPAC Name: 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• SMILES: CN(C)CCCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2NCC(F)(F)F)c(F)c1
• InChI: InChI=1S/C22H22ClF5N6O/c1-34(2)7-3-4-8-35-13-9-14(24)17(15(25)10-13)18-19(23)32-20(16-11-29-5-6-30-16)33-21(18)31-12-22(26,27)28/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,31,32,33)
• InChIKey: ZIHOWUDDUIKPMZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The IUPAC name of 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 11203130) is 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The canonical SMILES for 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CN(C)CCCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2NCC(F)(F)F)c(F)c1.

What is the InChIKey of 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The InChIKey is ZIHOWUDDUIKPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF5N6O/c1-34(2)7-3-4-8-35-13-9-14(24)17(15(25)10-13)18-19(23)32-20(16-11-29-5-6-30-16)33-21(18)31-12-22(26,27)28/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,31,32,33).

What are the key properties of 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 516.90 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[4-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-2-pyrazin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 11203130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).