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

C23H27N7 — CID 151585883

IUPAC3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(C)c1C1(N)NN(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc21
InChIInChI=1S/C23H27N7/c1-14-5-4-6-15(2)20(14)23(24)19-13-26-22(28-21(19)30(3)29-23)27-18-8-7-16-9-10-25-12-17(16)11-18/h4-8,11,13,25,29H,9-10,12,24H2,1-3H3,(H,26,27,28)
InChIKeyQHMAWWKGYCMYQG-UHFFFAOYSA-N
MW401.52 g/mol
LogP2.60
Rot. Bonds3

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

3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 151585883) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID151585883
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(C)c1C1(N)NN(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc21
InChIInChI=1S/C23H27N7/c1-14-5-4-6-15(2)20(14)23(24)19-13-26-22(28-21(19)30(3)29-23)27-18-8-7-16-9-10-25-12-17(16)11-18/h4-8,11,13,25,29H,9-10,12,24H2,1-3H3,(H,26,27,28)
InChIKeyQHMAWWKGYCMYQG-UHFFFAOYSA-N
XLogP2.60
TPSA91.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 151585883) is 3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cc1cccc(C)c1C1(N)NN(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc21.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is QHMAWWKGYCMYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-14-5-4-6-15(2)20(14)23(24)19-13-26-22(28-21(19)30(3)29-23)27-18-8-7-16-9-10-25-12-17(16)11-18/h4-8,11,13,25,29H,9-10,12,24H2,1-3H3,(H,26,27,28).
What are the key properties of 3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 401.52 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 151585883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).