4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C20H18F2N6O — CID 42668772

IUPAC4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc2nc(NCCOc3ccccc3)nc(-c3ccc(F)cc3F)c2c1N
InChIInChI=1S/C20H18F2N6O/c1-28-18(23)16-17(14-8-7-12(21)11-15(14)22)25-20(26-19(16)27-28)24-9-10-29-13-5-3-2-4-6-13/h2-8,11H,9-10,23H2,1H3,(H,24,26,27)
InChIKeyDDBYXFUNODBLRP-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.38
Rot. Bonds6

About 4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668772) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668772
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc2nc(NCCOc3ccccc3)nc(-c3ccc(F)cc3F)c2c1N
InChIInChI=1S/C20H18F2N6O/c1-28-18(23)16-17(14-8-7-12(21)11-15(14)22)25-20(26-19(16)27-28)24-9-10-29-13-5-3-2-4-6-13/h2-8,11H,9-10,23H2,1H3,(H,24,26,27)
InChIKeyDDBYXFUNODBLRP-UHFFFAOYSA-N
XLogP3.38
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668772) is 4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cn1nc2nc(NCCOc3ccccc3)nc(-c3ccc(F)cc3F)c2c1N.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is DDBYXFUNODBLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-28-18(23)16-17(14-8-7-12(21)11-15(14)22)25-20(26-19(16)27-28)24-9-10-29-13-5-3-2-4-6-13/h2-8,11H,9-10,23H2,1H3,(H,24,26,27).
What are the key properties of 4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 396.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).