4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C22H22F2N6OS — CID 43845716

IUPAC4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCOCCNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H22F2N6OS/c1-2-31-13-12-25-22-28-19(27-15-8-10-17(11-9-15)32-21(23)24)18-14-26-30(20(18)29-22)16-6-4-3-5-7-16/h3-11,14,21H,2,12-13H2,1H3,(H2,25,27,28,29)
InChIKeyGSZCEZITTYSJQN-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.32
Rot. Bonds10

About 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 43845716) has the molecular formula C22H22F2N6OS and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID43845716
Molecular FormulaC22H22F2N6OS
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCOCCNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H22F2N6OS/c1-2-31-13-12-25-22-28-19(27-15-8-10-17(11-9-15)32-21(23)24)18-14-26-30(20(18)29-22)16-6-4-3-5-7-16/h3-11,14,21H,2,12-13H2,1H3,(H2,25,27,28,29)
InChIKeyGSZCEZITTYSJQN-UHFFFAOYSA-N
XLogP5.32
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 43845716) is 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CCOCCNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is GSZCEZITTYSJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6OS/c1-2-31-13-12-25-22-28-19(27-15-8-10-17(11-9-15)32-21(23)24)18-14-26-30(20(18)29-22)16-6-4-3-5-7-16/h3-11,14,21H,2,12-13H2,1H3,(H2,25,27,28,29).
What are the key properties of 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 456.52 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 43845716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).