N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C22H21ClF2N6O — CID 59812835

About N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 59812835) has the molecular formula C22H21ClF2N6O and a molecular weight of 458.90 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 59812835
• Molecular Formula: C22H21ClF2N6O
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: CN(C)CCCNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12
• InChI: InChI=1S/C22H21ClF2N6O/c1-31(2)11-5-10-26-20-18-19(14-6-3-4-7-15(14)23)29-30-21(18)28-22(27-20)32-17-9-8-13(24)12-16(17)25/h3-4,6-9,12H,5,10-11H2,1-2H3,(H2,26,27,28,29,30)
• InChIKey: RFGGIKLUDBASEM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 59812835) is N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.

What is the InChIKey of N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is RFGGIKLUDBASEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O/c1-31(2)11-5-10-26-20-18-19(14-6-3-4-7-15(14)23)29-30-21(18)28-22(27-20)32-17-9-8-13(24)12-16(17)25/h3-4,6-9,12H,5,10-11H2,1-2H3,(H2,26,27,28,29,30).

What are the key properties of N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 458.90 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 59812835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).