3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

C22H30F3N9O — CID 11720166

About 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 11720166) has the molecular formula C22H30F3N9O and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
• PubChem CID: 11720166
• Molecular Formula: C22H30F3N9O
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.25
• IUPAC Name: 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
• SMILES: CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N(C)C3CCN(C)CC3)nc12
• InChI: InChI=1S/C22H30F3N9O/c1-4-16-18-19(34(31-16)11-12-35-13-22(23,24)25)20(28-17-5-8-26-14-27-17)30-21(29-18)33(3)15-6-9-32(2)10-7-15/h5,8,14-15H,4,6-7,9-13H2,1-3H3,(H,26,27,28,29,30)
• InChIKey: RFUQTPAAFXXWIY-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The IUPAC name of 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 11720166) is 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

What is the SMILES notation for 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The canonical SMILES for 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N(C)C3CCN(C)CC3)nc12.

What is the InChIKey of 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The InChIKey is RFUQTPAAFXXWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N9O/c1-4-16-18-19(34(31-16)11-12-35-13-22(23,24)25)20(28-17-5-8-26-14-27-17)30-21(29-18)33(3)15-6-9-32(2)10-7-15/h5,8,14-15H,4,6-7,9-13H2,1-3H3,(H,26,27,28,29,30).

What are the key properties of 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 493.54 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-N-methyl-5-N-(1-methylpiperidin-4-yl)-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 11720166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).