5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol

C21H19N5O2 — CID 118025830

IUPAC5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)cc1O
InChIInChI=1S/C21H19N5O2/c1-28-17-7-6-14(10-16(17)27)19-18-20(22)23-11-24-21(18)26(25-19)15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15,27H,8-9H2,1H3,(H2,22,23,24)
InChIKeyKEQWMSHCZCJPFX-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.13
Rot. Bonds3

About 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol

5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol (PubChem CID 118025830) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
PubChem CID118025830
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
SMILESCOc1ccc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)cc1O
InChIInChI=1S/C21H19N5O2/c1-28-17-7-6-14(10-16(17)27)19-18-20(22)23-11-24-21(18)26(25-19)15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15,27H,8-9H2,1H3,(H2,22,23,24)
InChIKeyKEQWMSHCZCJPFX-UHFFFAOYSA-N
XLogP3.13
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol?
The IUPAC name of 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol (CID 118025830) is 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol?
The canonical SMILES for 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol is COc1ccc(-c2nn(C3Cc4ccccc4C3)c3ncnc(N)c23)cc1O.
What is the InChIKey of 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol?
The InChIKey is KEQWMSHCZCJPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-28-17-7-6-14(10-16(17)27)19-18-20(22)23-11-24-21(18)26(25-19)15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15,27H,8-9H2,1H3,(H2,22,23,24).
What are the key properties of 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol?
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol has a molecular weight of 373.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol is sourced from PubChem (CID 118025830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).