1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C18H22N8 — CID 68641089

IUPAC1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCC(N)c1nc(-c2cccc3[nH]ncc23)nc2c1cnn2C
InChIInChI=1S/C18H22N8/c1-25(2)8-7-14(19)16-13-10-21-26(3)18(13)23-17(22-16)11-5-4-6-15-12(11)9-20-24-15/h4-6,9-10,14H,7-8,19H2,1-3H3,(H,20,24)
InChIKeyXDOQPPRIJJEHPV-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.86
Rot. Bonds5

About 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine

1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 68641089) has the molecular formula C18H22N8 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID68641089
Molecular FormulaC18H22N8
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCC(N)c1nc(-c2cccc3[nH]ncc23)nc2c1cnn2C
InChIInChI=1S/C18H22N8/c1-25(2)8-7-14(19)16-13-10-21-26(3)18(13)23-17(22-16)11-5-4-6-15-12(11)9-20-24-15/h4-6,9-10,14H,7-8,19H2,1-3H3,(H,20,24)
InChIKeyXDOQPPRIJJEHPV-UHFFFAOYSA-N
XLogP1.86
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 68641089) is 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCC(N)c1nc(-c2cccc3[nH]ncc23)nc2c1cnn2C.
What is the InChIKey of 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is XDOQPPRIJJEHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8/c1-25(2)8-7-14(19)16-13-10-21-26(3)18(13)23-17(22-16)11-5-4-6-15-12(11)9-20-24-15/h4-6,9-10,14H,7-8,19H2,1-3H3,(H,20,24).
What are the key properties of 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 350.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 68641089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).