1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C18H17N7O2 — CID 52913738

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(Cc4cccc5c4OCCO5)c3n2)cn1
InChIInChI=1S/C18H17N7O2/c1-24-11-14(9-20-24)22-18-19-7-13-8-21-25(17(13)23-18)10-12-3-2-4-15-16(12)27-6-5-26-15/h2-4,7-9,11H,5-6,10H2,1H3,(H,19,22,23)
InChIKeyJKTDAINXXNUXHW-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.12
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 52913738) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID52913738
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(Cc4cccc5c4OCCO5)c3n2)cn1
InChIInChI=1S/C18H17N7O2/c1-24-11-14(9-20-24)22-18-19-7-13-8-21-25(17(13)23-18)10-12-3-2-4-15-16(12)27-6-5-26-15/h2-4,7-9,11H,5-6,10H2,1H3,(H,19,22,23)
InChIKeyJKTDAINXXNUXHW-UHFFFAOYSA-N
XLogP2.12
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67113576
1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 66765269
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913622
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
CID 43583958
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
1-[[6-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 66765512
2-[4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 52914629
2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914279
2-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914277
4-[2-fluoro-3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one
CID 56932469
4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazole-1-carboxamide
CID 52913284
1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one
CID 66765472

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 52913738) is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Cn1cc(Nc2ncc3cnn(Cc4cccc5c4OCCO5)c3n2)cn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is JKTDAINXXNUXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-24-11-14(9-20-24)22-18-19-7-13-8-21-25(17(13)23-18)10-12-3-2-4-15-16(12)27-6-5-26-15/h2-4,7-9,11H,5-6,10H2,1H3,(H,19,22,23).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 363.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 52913738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).