4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C21H20ClFN6 — CID 42668068

IUPAC4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)CNc1nc(-c2ccc(Cl)cc2)c2c(N)n(-c3cccc(F)c3)nc2n1
InChIInChI=1S/C21H20ClFN6/c1-12(2)11-25-21-26-18(13-6-8-14(22)9-7-13)17-19(24)29(28-20(17)27-21)16-5-3-4-15(23)10-16/h3-10,12H,11,24H2,1-2H3,(H,25,27,28)
InChIKeyGMCQONKZWVRHNA-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.93
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668068) has the molecular formula C21H20ClFN6 and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668068
Molecular FormulaC21H20ClFN6
Molecular Weight410.88 g/mol
Exact Mass410.14
IUPAC Name4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)CNc1nc(-c2ccc(Cl)cc2)c2c(N)n(-c3cccc(F)c3)nc2n1
InChIInChI=1S/C21H20ClFN6/c1-12(2)11-25-21-26-18(13-6-8-14(22)9-7-13)17-19(24)29(28-20(17)27-21)16-5-3-4-15(23)10-16/h3-10,12H,11,24H2,1-2H3,(H,25,27,28)
InChIKeyGMCQONKZWVRHNA-UHFFFAOYSA-N
XLogP4.93
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668068) is 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(C)CNc1nc(-c2ccc(Cl)cc2)c2c(N)n(-c3cccc(F)c3)nc2n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is GMCQONKZWVRHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6/c1-12(2)11-25-21-26-18(13-6-8-14(22)9-7-13)17-19(24)29(28-20(17)27-21)16-5-3-4-15(23)10-16/h3-10,12H,11,24H2,1-2H3,(H,25,27,28).
What are the key properties of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 410.88 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).