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

C21H28F3N9O — CID 11583812

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

3-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11583812) has the molecular formula C21H28F3N9O and a molecular weight of 479.51 g/mol. Its IUPAC name is 3-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 11583812
• Molecular Formula: C21H28F3N9O
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.24
• IUPAC Name: 3-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCN(C)CC3)nc12
• InChI: InChI=1S/C21H28F3N9O/c1-3-15-17-18(33(30-15)11-12-34-13-21(22,23)24)19(27-16-5-6-25-14-26-16)29-20(28-17)32-8-4-7-31(2)9-10-32/h5-6,14H,3-4,7-13H2,1-2H3,(H,25,26,27,28,29)
• InChIKey: HMXWWEZJHIDDEP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	2.64
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-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 3-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 11583812) is 3-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

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

The canonical SMILES for 3-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCN(C)CC3)nc12.

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

The InChIKey is HMXWWEZJHIDDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N9O/c1-3-15-17-18(33(30-15)11-12-34-13-21(22,23)24)19(27-16-5-6-25-14-26-16)29-20(28-17)32-8-4-7-31(2)9-10-32/h5-6,14H,3-4,7-13H2,1-2H3,(H,25,26,27,28,29).

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

3-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 479.51 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11583812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).