2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol

C20H16ClN5O2 — CID 118025024

IUPAC2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1Cc2ccccc2C1O
InChIInChI=1S/C20H16ClN5O2/c21-13-6-5-11(8-15(13)27)17-16-19(22)23-9-24-20(16)26(25-17)14-7-10-3-1-2-4-12(10)18(14)28/h1-6,8-9,14,18,27-28H,7H2,(H2,22,23,24)
InChIKeyLSCMFKZZWHNYPW-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.27
Rot. Bonds2

About 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol

2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol (PubChem CID 118025024) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol
PubChem CID118025024
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1Cc2ccccc2C1O
InChIInChI=1S/C20H16ClN5O2/c21-13-6-5-11(8-15(13)27)17-16-19(22)23-9-24-20(16)26(25-17)14-7-10-3-1-2-4-12(10)18(14)28/h1-6,8-9,14,18,27-28H,7H2,(H2,22,23,24)
InChIKeyLSCMFKZZWHNYPW-UHFFFAOYSA-N
XLogP3.27
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-amino-1-[(3S)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 24905317
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 118025676
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methylphenol
CID 118026010
5-[4-amino-1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-difluorophenol
CID 118025701
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-difluorophenol
CID 118025928
5-[4-amino-1-[2-(2,3-dihydro-1H-inden-1-yl)cyclopropyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-difluorophenol
CID 166787652
5-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenol
CID 118026255
3-amino-5-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 118025994
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-(trifluoromethyl)phenol
CID 118034601
3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118025680
3-[4-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzamide
CID 118025879
(2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164625228

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol (CID 118025024) is 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol is Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1Cc2ccccc2C1O.
What is the InChIKey of 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol?
The InChIKey is LSCMFKZZWHNYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c21-13-6-5-11(8-15(13)27)17-16-19(22)23-9-24-20(16)26(25-17)14-7-10-3-1-2-4-12(10)18(14)28/h1-6,8-9,14,18,27-28H,7H2,(H2,22,23,24).
What are the key properties of 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol?
2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol has a molecular weight of 393.83 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 118025024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).