3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C23H24FN7 — CID 142470035

IUPAC3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cc(F)cc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc12
InChIInChI=1S/C23H24FN7/c1-13-8-17(24)9-14(2)20(13)28-21-19-12-26-23(29-22(19)31(3)30-21)27-18-5-4-15-6-7-25-11-16(15)10-18/h4-5,8-10,12,25H,6-7,11H2,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyKVBMASPJHNDSAS-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.25
Rot. Bonds4

About 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 142470035) has the molecular formula C23H24FN7 and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID142470035
Molecular FormulaC23H24FN7
Molecular Weight417.49 g/mol
Exact Mass417.21
IUPAC Name3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cc(F)cc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc12
InChIInChI=1S/C23H24FN7/c1-13-8-17(24)9-14(2)20(13)28-21-19-12-26-23(29-22(19)31(3)30-21)27-18-5-4-15-6-7-25-11-16(15)10-18/h4-5,8-10,12,25H,6-7,11H2,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyKVBMASPJHNDSAS-UHFFFAOYSA-N
XLogP4.25
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 142470035) is 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cc1cc(F)cc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc12.
What is the InChIKey of 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is KVBMASPJHNDSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7/c1-13-8-17(24)9-14(2)20(13)28-21-19-12-26-23(29-22(19)31(3)30-21)27-18-5-4-15-6-7-25-11-16(15)10-18/h4-5,8-10,12,25H,6-7,11H2,1-3H3,(H,28,30)(H,26,27,29).
What are the key properties of 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 417.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluoro-2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 142470035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).