2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol

C20H15F4N5O3 — CID 69214693

About 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol

2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol (PubChem CID 69214693) has the molecular formula C20H15F4N5O3 and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol
• PubChem CID: 69214693
• Molecular Formula: C20H15F4N5O3
• Molecular Weight: 449.36 g/mol
• Exact Mass: 449.11
• IUPAC Name: 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol
• SMILES: OCC(CO)Nc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccc(F)cc3F)c12
• InChI: InChI=1S/C20H15F4N5O3/c21-9-1-3-12(13(23)5-9)17-16-18(25-11(7-30)8-31)26-20(27-19(16)29-28-17)32-15-4-2-10(22)6-14(15)24/h1-6,11,30-31H,7-8H2,(H2,25,26,27,28,29)
• InChIKey: HWSJEEWCQVHZOP-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 116.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.36
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol?

The IUPAC name of 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol (CID 69214693) is 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol.

What is the SMILES notation for 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol?

The canonical SMILES for 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol is OCC(CO)Nc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccc(F)cc3F)c12.

What is the InChIKey of 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol?

The InChIKey is HWSJEEWCQVHZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O3/c21-9-1-3-12(13(23)5-9)17-16-18(25-11(7-30)8-31)26-20(27-19(16)29-28-17)32-15-4-2-10(22)6-14(15)24/h1-6,11,30-31H,7-8H2,(H2,25,26,27,28,29).

What are the key properties of 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol?

2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol has a molecular weight of 449.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol is sourced from PubChem (CID 69214693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).