4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C16H18N6O2 — CID 42669156

IUPAC4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)Nc1nc(-c2ccc3c(c2)OCO3)c2c(N)n(C)nc2n1
InChIInChI=1S/C16H18N6O2/c1-8(2)18-16-19-13(12-14(17)22(3)21-15(12)20-16)9-4-5-10-11(6-9)24-7-23-10/h4-6,8H,7,17H2,1-3H3,(H,18,20,21)
InChIKeyIUGYVHLEJHKUDR-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.16
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42669156) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42669156
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)Nc1nc(-c2ccc3c(c2)OCO3)c2c(N)n(C)nc2n1
InChIInChI=1S/C16H18N6O2/c1-8(2)18-16-19-13(12-14(17)22(3)21-15(12)20-16)9-4-5-10-11(6-9)24-7-23-10/h4-6,8H,7,17H2,1-3H3,(H,18,20,21)
InChIKeyIUGYVHLEJHKUDR-UHFFFAOYSA-N
XLogP2.16
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808410
5-(1,3-benzodioxol-5-yl)-N-propan-2-ylpyrimidin-2-amine
CID 116977203
4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667376
4-(3-chloro-4-fluorophenyl)-6-N-cyclopentyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669507
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine
CID 114875014
6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807989
4-(3-chloro-4-fluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669484
4-(3-fluorophenyl)-2-methyl-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668934
5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82360731
4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669152
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3,5-difluoropyridine-2-carboxylate
CID 22677492

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42669156) is 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(C)Nc1nc(-c2ccc3c(c2)OCO3)c2c(N)n(C)nc2n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is IUGYVHLEJHKUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-8(2)18-16-19-13(12-14(17)22(3)21-15(12)20-16)9-4-5-10-11(6-9)24-7-23-10/h4-6,8H,7,17H2,1-3H3,(H,18,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 326.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42669156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).