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

C19H24F3N9O — CID 46887569

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

5-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 46887569) has the molecular formula C19H24F3N9O and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 46887569
• Molecular Formula: C19H24F3N9O
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.21
• IUPAC Name: 5-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCNCC3)nc12
• InChI: InChI=1S/C19H24F3N9O/c1-13-15-16(31(29-13)9-10-32-11-19(20,21)22)17(26-14-3-5-24-12-25-14)28-18(27-15)30-7-2-4-23-6-8-30/h3,5,12,23H,2,4,6-11H2,1H3,(H,24,25,26,27,28)
• InChIKey: JWQSKUQODCDYQU-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
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-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 5-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 46887569) is 5-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

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

The canonical SMILES for 5-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCNCC3)nc12.

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

The InChIKey is JWQSKUQODCDYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N9O/c1-13-15-16(31(29-13)9-10-32-11-19(20,21)22)17(26-14-3-5-24-12-25-14)28-18(27-15)30-7-2-4-23-6-8-30/h3,5,12,23H,2,4,6-11H2,1H3,(H,24,25,26,27,28).

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

5-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 451.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,4-diazepan-1-yl)-3-methyl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 46887569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).