2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol

C21H24ClN7O2 — CID 134823401

IUPAC2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol
SMILESCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cnn(CCO)c1
InChIInChI=1S/C21H24ClN7O2/c1-11-16(22)7-15(19(31-4)17(11)14-8-26-28(9-14)5-6-30)13(3)29-21-18(12(2)27-29)20(23)24-10-25-21/h7-10,13,30H,5-6H2,1-4H3,(H2,23,24,25)/t13-/m0/s1
InChIKeyBXONZXFPKQOFNN-ZDUSSCGKSA-N
MW441.92 g/mol
LogP3.15
Rot. Bonds6

About 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol

2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol (PubChem CID 134823401) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol
PubChem CID134823401
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Name2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol
SMILESCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cnn(CCO)c1
InChIInChI=1S/C21H24ClN7O2/c1-11-16(22)7-15(19(31-4)17(11)14-8-26-28(9-14)5-6-30)13(3)29-21-18(12(2)27-29)20(23)24-10-25-21/h7-10,13,30H,5-6H2,1-4H3,(H2,23,24,25)/t13-/m0/s1
InChIKeyBXONZXFPKQOFNN-ZDUSSCGKSA-N
XLogP3.15
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-{6-[(3-Chlorobenzyl)oxy]naphthalen-2-Yl}-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53345021
4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-(5-oxopyrrolidin-3-yl)benzonitrile
CID 134823456
3-[6-[(2-Chlorophenyl)methoxy]-2-naphthyl]-1-isopropyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344915
1-{1-[4-(1-Acetylazetidin-3-yl)-7-chloro-6-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]ethyl}-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 71765400
1-{1-[5-Chloro-2-methoxy-4-methyl-3-(1-methylpiperidin-4-yl)phenyl]ethyl}-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 86677746
US9932341, Example 362
CID 89420800
4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]pyrrolidin-2-one
CID 134823450
3-[6-[(2-Chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70697141
3-[6-[(3-Chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70697142
4-Chloro-2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-5-methylphenol
CID 135750242
4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one
CID 155516391
N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-7H-purin-6-amine
CID 155539017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol (CID 134823401) is 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol is COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cnn(CCO)c1.
What is the InChIKey of 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol?
The InChIKey is BXONZXFPKQOFNN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-11-16(22)7-15(19(31-4)17(11)14-8-26-28(9-14)5-6-30)13(3)29-21-18(12(2)27-29)20(23)24-10-25-21/h7-10,13,30H,5-6H2,1-4H3,(H2,23,24,25)/t13-/m0/s1.
What are the key properties of 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol?
2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol has a molecular weight of 441.92 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 134823401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).