2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

C21H20N6O3 — CID 84818830

IUPAC2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(-n2ncc3c(NCCO)nc(Nc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C21H20N6O3/c1-13-2-5-15(6-3-13)27-20-16(11-23-27)19(22-8-9-28)25-21(26-20)24-14-4-7-17-18(10-14)30-12-29-17/h2-7,10-11,28H,8-9,12H2,1H3,(H2,22,24,25,26)
InChIKeyCVIXFBRJRTUSAU-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.00
Rot. Bonds6

About 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 84818830) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID84818830
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(-n2ncc3c(NCCO)nc(Nc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C21H20N6O3/c1-13-2-5-15(6-3-13)27-20-16(11-23-27)19(22-8-9-28)25-21(26-20)24-14-4-7-17-18(10-14)30-12-29-17/h2-7,10-11,28H,8-9,12H2,1H3,(H2,22,24,25,26)
InChIKeyCVIXFBRJRTUSAU-UHFFFAOYSA-N
XLogP3.00
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (CID 84818830) is 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is Cc1ccc(-n2ncc3c(NCCO)nc(Nc4ccc5c(c4)OCO5)nc32)cc1.
What is the InChIKey of 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is CVIXFBRJRTUSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13-2-5-15(6-3-13)27-20-16(11-23-27)19(22-8-9-28)25-21(26-20)24-14-4-7-17-18(10-14)30-12-29-17/h2-7,10-11,28H,8-9,12H2,1H3,(H2,22,24,25,26).
What are the key properties of 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 404.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 84818830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).