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

C21H19F2N7 — CID 142470051

IUPAC3-N-(2,6-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc(Nc2c(F)cccc2F)c2cnc(Nc3ccc4c(c3)CNCC4)nc21
InChIInChI=1S/C21H19F2N7/c1-30-20-15(19(29-30)27-18-16(22)3-2-4-17(18)23)11-25-21(28-20)26-14-6-5-12-7-8-24-10-13(12)9-14/h2-6,9,11,24H,7-8,10H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyAZFMLDPTRAJNLH-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.77
Rot. Bonds4

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

3-N-(2,6-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 142470051) has the molecular formula C21H19F2N7 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-N-(2,6-difluorophenyl)-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-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID142470051
Molecular FormulaC21H19F2N7
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name3-N-(2,6-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc(Nc2c(F)cccc2F)c2cnc(Nc3ccc4c(c3)CNCC4)nc21
InChIInChI=1S/C21H19F2N7/c1-30-20-15(19(29-30)27-18-16(22)3-2-4-17(18)23)11-25-21(28-20)26-14-6-5-12-7-8-24-10-13(12)9-14/h2-6,9,11,24H,7-8,10H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyAZFMLDPTRAJNLH-UHFFFAOYSA-N
XLogP3.77
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
6-(2,6-dichlorophenyl)-8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
CID 71224163
2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138523168
2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751224
2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536214
1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537086
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537177

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-difluorophenyl)-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-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 142470051) is 3-N-(2,6-difluorophenyl)-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-difluorophenyl)-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-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cn1nc(Nc2c(F)cccc2F)c2cnc(Nc3ccc4c(c3)CNCC4)nc21.
What is the InChIKey of 3-N-(2,6-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is AZFMLDPTRAJNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7/c1-30-20-15(19(29-30)27-18-16(22)3-2-4-17(18)23)11-25-21(28-20)26-14-6-5-12-7-8-24-10-13(12)9-14/h2-6,9,11,24H,7-8,10H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of 3-N-(2,6-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-N-(2,6-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 407.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-difluorophenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 142470051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).