[[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol

C21H21F2N7O2S — CID 146254913

About [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol

[[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (PubChem CID 146254913) has the molecular formula C21H21F2N7O2S and a molecular weight of 473.51 g/mol. Its IUPAC name is [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol.

Molecular Properties

• Compound Name: [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
• PubChem CID: 146254913
• Molecular Formula: C21H21F2N7O2S
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.14
• IUPAC Name: [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
• SMILES: CC1(C)CNc2cc(OC(F)F)c(-c3[nH]ncc3NC(O)c3cnn4cccnc34)cc2S1
• InChI: InChI=1S/C21H21F2N7O2S/c1-21(2)10-25-13-7-15(32-20(22)23)11(6-16(13)33-21)17-14(9-26-29-17)28-19(31)12-8-27-30-5-3-4-24-18(12)30/h3-9,19-20,25,28,31H,10H2,1-2H3,(H,26,29)
• InChIKey: YTCNUNTZHGIYIG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 112.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
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-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?

The IUPAC name of [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (CID 146254913) is [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol.

What is the SMILES notation for [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?

The canonical SMILES for [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol is CC1(C)CNc2cc(OC(F)F)c(-c3[nH]ncc3NC(O)c3cnn4cccnc34)cc2S1.

What is the InChIKey of [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?

The InChIKey is YTCNUNTZHGIYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2S/c1-21(2)10-25-13-7-15(32-20(22)23)11(6-16(13)33-21)17-14(9-26-29-17)28-19(31)12-8-27-30-5-3-4-24-18(12)30/h3-9,19-20,25,28,31H,10H2,1-2H3,(H,26,29).

What are the key properties of [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?

[[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol has a molecular weight of 473.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol is sourced from PubChem (CID 146254913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).