3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol

C18H21N7O — CID 52946207

IUPAC3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol
SMILESCn1ncc2c(NCC(C)(C)CO)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C18H21N7O/c1-18(2,10-26)9-19-15-13-8-21-25(3)17(13)23-16(22-15)11-5-4-6-14-12(11)7-20-24-14/h4-8,26H,9-10H2,1-3H3,(H,20,24)(H,19,22,23)
InChIKeyROHHOJPPPCTPKV-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.34
Rot. Bonds5

About 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol

3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 52946207) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol
PubChem CID52946207
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol
SMILESCn1ncc2c(NCC(C)(C)CO)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C18H21N7O/c1-18(2,10-26)9-19-15-13-8-21-25(3)17(13)23-16(22-15)11-5-4-6-14-12(11)7-20-24-14/h4-8,26H,9-10H2,1-3H3,(H,20,24)(H,19,22,23)
InChIKeyROHHOJPPPCTPKV-UHFFFAOYSA-N
XLogP2.34
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol (CID 52946207) is 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol is Cn1ncc2c(NCC(C)(C)CO)nc(-c3cccc4[nH]ncc34)nc21.
What is the InChIKey of 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol?
The InChIKey is ROHHOJPPPCTPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-18(2,10-26)9-19-15-13-8-21-25(3)17(13)23-16(22-15)11-5-4-6-14-12(11)7-20-24-14/h4-8,26H,9-10H2,1-3H3,(H,20,24)(H,19,22,23).
What are the key properties of 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol?
3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 351.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1H-indazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 52946207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).