[5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol

C18H21F3N8O — CID 162597067

About [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol

[5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol (PubChem CID 162597067) has the molecular formula C18H21F3N8O and a molecular weight of 422.42 g/mol. Its IUPAC name is [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol.

Molecular Properties

• Compound Name: [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol
• PubChem CID: 162597067
• Molecular Formula: C18H21F3N8O
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.18
• IUPAC Name: [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol
• SMILES: Cn1cc(NC(O)c2cnn3ccc(N4CC5CNCC4C5)nc23)c(C(F)(F)F)n1
• InChI: InChI=1S/C18H21F3N8O/c1-27-9-13(15(26-27)18(19,20)21)24-17(30)12-7-23-29-3-2-14(25-16(12)29)28-8-10-4-11(28)6-22-5-10/h2-3,7,9-11,17,22,24,30H,4-6,8H2,1H3
• InChIKey: SIRPMHSCUJYFHR-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 95.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol?

The IUPAC name of [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol (CID 162597067) is [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol.

What is the SMILES notation for [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol?

The canonical SMILES for [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol is Cn1cc(NC(O)c2cnn3ccc(N4CC5CNCC4C5)nc23)c(C(F)(F)F)n1.

What is the InChIKey of [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol?

The InChIKey is SIRPMHSCUJYFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8O/c1-27-9-13(15(26-27)18(19,20)21)24-17(30)12-7-23-29-3-2-14(25-16(12)29)28-8-10-4-11(28)6-22-5-10/h2-3,7,9-11,17,22,24,30H,4-6,8H2,1H3.

What are the key properties of [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol?

[5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol has a molecular weight of 422.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,6-diazabicyclo[3.2.1]octan-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]amino]methanol is sourced from PubChem (CID 162597067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).