[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

C22H17ClF6N4O2 — CID 87647464

About [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 87647464) has the molecular formula C22H17ClF6N4O2 and a molecular weight of 518.85 g/mol. Its IUPAC name is [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
• PubChem CID: 87647464
• Molecular Formula: C22H17ClF6N4O2
• Molecular Weight: 518.85 g/mol
• Exact Mass: 518.09
• IUPAC Name: [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
• SMILES: CNc1nc(NC[C@H](OC(=O)C(F)(F)F)c2ccccc2)cc(-c2ccc(C(F)(F)F)c(Cl)c2)n1
• InChI: InChI=1S/C22H17ClF6N4O2/c1-30-20-32-16(13-7-8-14(15(23)9-13)21(24,25)26)10-18(33-20)31-11-17(12-5-3-2-4-6-12)35-19(34)22(27,28)29/h2-10,17H,11H2,1H3,(H2,30,31,32,33)/t17-/m0/s1
• InChIKey: AIGLMYHGSHZCTM-KRWDZBQOSA-N
• XLogP: 6.12
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.85
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 87647464) is [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is CNc1nc(NC[C@H](OC(=O)C(F)(F)F)c2ccccc2)cc(-c2ccc(C(F)(F)F)c(Cl)c2)n1.

What is the InChIKey of [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?

The InChIKey is AIGLMYHGSHZCTM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17ClF6N4O2/c1-30-20-32-16(13-7-8-14(15(23)9-13)21(24,25)26)10-18(33-20)31-11-17(12-5-3-2-4-6-12)35-19(34)22(27,28)29/h2-10,17H,11H2,1H3,(H2,30,31,32,33)/t17-/m0/s1.

What are the key properties of [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?

[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 518.85 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87647464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).