4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C21H20F2N6O — CID 42669522

IUPAC4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCNc1nc(-c2cc(F)ccc2F)c2c(N)n(-c3cccc(C)c3)nc2n1
InChIInChI=1S/C21H20F2N6O/c1-12-4-3-5-14(10-12)29-19(24)17-18(15-11-13(22)6-7-16(15)23)26-21(25-8-9-30-2)27-20(17)28-29/h3-7,10-11H,8-9,24H2,1-2H3,(H,25,27,28)
InChIKeyXCMVTVFSQPSSPB-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.71
Rot. Bonds6

About 4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42669522) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42669522
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCNc1nc(-c2cc(F)ccc2F)c2c(N)n(-c3cccc(C)c3)nc2n1
InChIInChI=1S/C21H20F2N6O/c1-12-4-3-5-14(10-12)29-19(24)17-18(15-11-13(22)6-7-16(15)23)26-21(25-8-9-30-2)27-20(17)28-29/h3-7,10-11H,8-9,24H2,1-2H3,(H,25,27,28)
InChIKeyXCMVTVFSQPSSPB-UHFFFAOYSA-N
XLogP3.71
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.71
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-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42669522) is 4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COCCNc1nc(-c2cc(F)ccc2F)c2c(N)n(-c3cccc(C)c3)nc2n1.
What is the InChIKey of 4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is XCMVTVFSQPSSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c1-12-4-3-5-14(10-12)29-19(24)17-18(15-11-13(22)6-7-16(15)23)26-21(25-8-9-30-2)27-20(17)28-29/h3-7,10-11H,8-9,24H2,1-2H3,(H,25,27,28).
What are the key properties of 4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 410.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-6-N-(2-methoxyethyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42669522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).