3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine

C29H31F5N6O4 — CID 177380281

About 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine

3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 177380281) has the molecular formula C29H31F5N6O4 and a molecular weight of 622.60 g/mol. Its IUPAC name is 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 177380281
• Molecular Formula: C29H31F5N6O4
• Molecular Weight: 622.60 g/mol
• Exact Mass: 622.23
• IUPAC Name: 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
• SMILES: COc1cc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3C2CC(C(F)(F)F)CCC2(F)F)cc(OC)c1
• InChI: InChI=1S/C29H31F5N6O4/c1-41-20-6-5-18(23(13-20)44-4)15-39(14-17-9-21(42-2)12-22(10-17)43-3)26-25-27(36-16-35-26)40(38-37-25)24-11-19(29(32,33)34)7-8-28(24,30)31/h5-6,9-10,12-13,16,19,24H,7-8,11,14-15H2,1-4H3
• InChIKey: USNSMKHTZPKATD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 96.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.60
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine (CID 177380281) is 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine is COc1cc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3C2CC(C(F)(F)F)CCC2(F)F)cc(OC)c1.

What is the InChIKey of 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is USNSMKHTZPKATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N6O4/c1-41-20-6-5-18(23(13-20)44-4)15-39(14-17-9-21(42-2)12-22(10-17)43-3)26-25-27(36-16-35-26)40(38-37-25)24-11-19(29(32,33)34)7-8-28(24,30)31/h5-6,9-10,12-13,16,19,24H,7-8,11,14-15H2,1-4H3.

What are the key properties of 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine?

3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 622.60 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 177380281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).