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

C21H20F2N6O2 — CID 42669231

IUPAC4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCNc1nc(-c2cccc(F)c2F)c2c(N)n(-c3ccc(OC)cc3)nc2n1
InChIInChI=1S/C21H20F2N6O2/c1-30-11-10-25-21-26-18(14-4-3-5-15(22)17(14)23)16-19(24)29(28-20(16)27-21)12-6-8-13(31-2)9-7-12/h3-9H,10-11,24H2,1-2H3,(H,25,27,28)
InChIKeyFCEJSEJBHQCEHJ-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.41
Rot. Bonds7

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

4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42669231) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42669231
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC Name4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCNc1nc(-c2cccc(F)c2F)c2c(N)n(-c3ccc(OC)cc3)nc2n1
InChIInChI=1S/C21H20F2N6O2/c1-30-11-10-25-21-26-18(14-4-3-5-15(22)17(14)23)16-19(24)29(28-20(16)27-21)12-6-8-13(31-2)9-7-12/h3-9H,10-11,24H2,1-2H3,(H,25,27,28)
InChIKeyFCEJSEJBHQCEHJ-UHFFFAOYSA-N
XLogP3.41
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.41
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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Related Compounds

4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669292
6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669251
2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508
4-(2,3-difluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669189
4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667788
6-N-[2-(dimethylamino)ethyl]-2,4-bis(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667574
4-(2-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667514
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667519
2-(2-chlorophenyl)-4-(2,3-difluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808419
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668968
2-(2-chlorophenyl)-4-(2,3-difluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808421
2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807784

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42669231) is 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COCCNc1nc(-c2cccc(F)c2F)c2c(N)n(-c3ccc(OC)cc3)nc2n1.
What is the InChIKey of 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is FCEJSEJBHQCEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c1-30-11-10-25-21-26-18(14-4-3-5-15(22)17(14)23)16-19(24)29(28-20(16)27-21)12-6-8-13(31-2)9-7-12/h3-9H,10-11,24H2,1-2H3,(H,25,27,28).
What are the key properties of 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 426.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42669231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).