6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C22H21ClF5N5O — CID 90086209

About 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 90086209) has the molecular formula C22H21ClF5N5O and a molecular weight of 501.89 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• PubChem CID: 90086209
• Molecular Formula: C22H21ClF5N5O
• Molecular Weight: 501.89 g/mol
• Exact Mass: 501.14
• IUPAC Name: 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• SMILES: CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-c3ccccn3)nc2NCC(F)(F)F)c(F)c1
• InChI: InChI=1S/C22H21ClF5N5O/c1-33(2)8-5-9-34-13-10-14(24)17(15(25)11-13)18-19(23)31-20(16-6-3-4-7-29-16)32-21(18)30-12-22(26,27)28/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,30,31,32)
• InChIKey: JXSFGWVDTIUMJF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 90086209) is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The canonical SMILES for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-c3ccccn3)nc2NCC(F)(F)F)c(F)c1.

What is the InChIKey of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The InChIKey is JXSFGWVDTIUMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF5N5O/c1-33(2)8-5-9-34-13-10-14(24)17(15(25)11-13)18-19(23)31-20(16-6-3-4-7-29-16)32-21(18)30-12-22(26,27)28/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,30,31,32).

What are the key properties of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 501.89 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 90086209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).