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

C26H31N7O2 — CID 166685035

IUPAC4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCOc1cc(C)c(-c2nc(N)nc3c2c(Nc2ccc4c(c2)CNCC4)nn3C)c(C)c1
InChIInChI=1S/C26H31N7O2/c1-15-11-20(35-10-9-34-4)12-16(2)21(15)23-22-24(32-33(3)25(22)31-26(27)30-23)29-19-6-5-17-7-8-28-14-18(17)13-19/h5-6,11-13,28H,7-10,14H2,1-4H3,(H,29,32)(H2,27,30,31)
InChIKeyUCFBZRISHVWSRP-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.64
Rot. Bonds7

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

4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 166685035) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID166685035
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOCCOc1cc(C)c(-c2nc(N)nc3c2c(Nc2ccc4c(c2)CNCC4)nn3C)c(C)c1
InChIInChI=1S/C26H31N7O2/c1-15-11-20(35-10-9-34-4)12-16(2)21(15)23-22-24(32-33(3)25(22)31-26(27)30-23)29-19-6-5-17-7-8-28-14-18(17)13-19/h5-6,11-13,28H,7-10,14H2,1-4H3,(H,29,32)(H2,27,30,31)
InChIKeyUCFBZRISHVWSRP-UHFFFAOYSA-N
XLogP3.64
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 166685035) is 4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COCCOc1cc(C)c(-c2nc(N)nc3c2c(Nc2ccc4c(c2)CNCC4)nn3C)c(C)c1.
What is the InChIKey of 4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is UCFBZRISHVWSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-15-11-20(35-10-9-34-4)12-16(2)21(15)23-22-24(32-33(3)25(22)31-26(27)30-23)29-19-6-5-17-7-8-28-14-18(17)13-19/h5-6,11-13,28H,7-10,14H2,1-4H3,(H,29,32)(H2,27,30,31).
What are the key properties of 4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 473.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-3-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 166685035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).