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

C23H25N7O2 — CID 142470021

IUPAC3-N-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1cccc(OC)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc12
InChIInChI=1S/C23H25N7O2/c1-30-22-17(21(29-30)27-20-18(31-2)5-4-6-19(20)32-3)13-25-23(28-22)26-16-8-7-14-9-10-24-12-15(14)11-16/h4-8,11,13,24H,9-10,12H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyVOFGKLIXKMFTNN-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.51
Rot. Bonds6

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

3-N-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 142470021) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-N-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID142470021
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name3-N-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1cccc(OC)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc12
InChIInChI=1S/C23H25N7O2/c1-30-22-17(21(29-30)27-20-18(31-2)5-4-6-19(20)32-3)13-25-23(28-22)26-16-8-7-14-9-10-24-12-15(14)11-16/h4-8,11,13,24H,9-10,12H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyVOFGKLIXKMFTNN-UHFFFAOYSA-N
XLogP3.51
TPSA98.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-N-(2,6-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 142470051
1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 135377099
1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 162006372
4-[2-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-ol
CID 166545677
3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 166545794
1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 135376995
2-propan-2-yl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536273
1-(3-tert-butylphenyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523100
6-(2,6-dichlorophenyl)-8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
CID 71224163
1-[6-(1-hydroxyethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536056
4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile
CID 155195535
2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 172755544

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dimethoxyphenyl)-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-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 142470021) is 3-N-(2,6-dimethoxyphenyl)-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-(2,6-dimethoxyphenyl)-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-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1cccc(OC)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CNCC4)ncc12.
What is the InChIKey of 3-N-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is VOFGKLIXKMFTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-30-22-17(21(29-30)27-20-18(31-2)5-4-6-19(20)32-3)13-25-23(28-22)26-16-8-7-14-9-10-24-12-15(14)11-16/h4-8,11,13,24H,9-10,12H2,1-3H3,(H,27,29)(H,25,26,28).
What are the key properties of 3-N-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-N-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 431.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-dimethoxyphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 142470021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).