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

C17H22F3N9O — CID 11582654

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

5-N-(2-aminoethyl)-3-ethyl-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 11582654) has the molecular formula C17H22F3N9O and a molecular weight of 425.42 g/mol. Its IUPAC name is 5-N-(2-aminoethyl)-3-ethyl-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-(2-aminoethyl)-3-ethyl-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
• PubChem CID: 11582654
• Molecular Formula: C17H22F3N9O
• Molecular Weight: 425.42 g/mol
• Exact Mass: 425.19
• IUPAC Name: 5-N-(2-aminoethyl)-3-ethyl-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(NCCN)nc12
• InChI: InChI=1S/C17H22F3N9O/c1-2-11-13-14(29(28-11)7-8-30-9-17(18,19)20)15(25-12-3-5-22-10-24-12)27-16(26-13)23-6-4-21/h3,5,10H,2,4,6-9,21H2,1H3,(H2,22,23,24,25,26,27)
• InChIKey: UEVIFNWBXVHDGP-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 128.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.42
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
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 5-N-(2-aminoethyl)-3-ethyl-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The IUPAC name of 5-N-(2-aminoethyl)-3-ethyl-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 11582654) is 5-N-(2-aminoethyl)-3-ethyl-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 5-N-(2-aminoethyl)-3-ethyl-7-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The canonical SMILES for 5-N-(2-aminoethyl)-3-ethyl-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(NCCN)nc12.

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

The InChIKey is UEVIFNWBXVHDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N9O/c1-2-11-13-14(29(28-11)7-8-30-9-17(18,19)20)15(25-12-3-5-22-10-24-12)27-16(26-13)23-6-4-21/h3,5,10H,2,4,6-9,21H2,1H3,(H2,22,23,24,25,26,27).

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

5-N-(2-aminoethyl)-3-ethyl-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 425.42 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(2-aminoethyl)-3-ethyl-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 11582654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).