3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C24H28N8 — CID 166545794

IUPAC3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIInChI=1S/C24H28N8/c1-16-5-4-6-17(2)21(16)28-22-20-15-26-24(29-23(20)31(3)30-22)27-18-7-9-19(10-8-18)32-13-11-25-12-14-32/h4-10,15,25H,11-14H2,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyLXVSRIAMDFXNQZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.88
Rot. Bonds5

About 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 166545794) has the molecular formula C24H28N8 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID166545794
Molecular FormulaC24H28N8
Molecular Weight428.54 g/mol
Exact Mass428.24
IUPAC Name3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIInChI=1S/C24H28N8/c1-16-5-4-6-17(2)21(16)28-22-20-15-26-24(29-23(20)31(3)30-22)27-18-7-9-19(10-8-18)32-13-11-25-12-14-32/h4-10,15,25H,11-14H2,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyLXVSRIAMDFXNQZ-UHFFFAOYSA-N
XLogP3.88
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 175834910
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
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
tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166545860
6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 135376996
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
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
3-[5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166545960
3-[2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 166545831
1-methyl-3-N-phenyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 135377099
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
5-[4-[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166545987

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 166545794) is 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12.
What is the InChIKey of 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is LXVSRIAMDFXNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8/c1-16-5-4-6-17(2)21(16)28-22-20-15-26-24(29-23(20)31(3)30-22)27-18-7-9-19(10-8-18)32-13-11-25-12-14-32/h4-10,15,25H,11-14H2,1-3H3,(H,28,30)(H,26,27,29).
What are the key properties of 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 428.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 166545794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).