(2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol

C18H20N6O — CID 145120226

IUPAC(2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
SMILESCc1ccc(N)cc1C#Cc1nn(C[C@H](C)CO)c2ncnc(N)c12
InChIInChI=1S/C18H20N6O/c1-11(9-25)8-24-18-16(17(20)21-10-22-18)15(23-24)6-4-13-7-14(19)5-3-12(13)2/h3,5,7,10-11,25H,8-9,19H2,1-2H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyWEFWZAUQCKUNKR-NSHDSACASA-N
MW336.40 g/mol
LogP1.33
Rot. Bonds3

About (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol

(2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol (PubChem CID 145120226) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
PubChem CID145120226
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
SMILESCc1ccc(N)cc1C#Cc1nn(C[C@H](C)CO)c2ncnc(N)c12
InChIInChI=1S/C18H20N6O/c1-11(9-25)8-24-18-16(17(20)21-10-22-18)15(23-24)6-4-13-7-14(19)5-3-12(13)2/h3,5,7,10-11,25H,8-9,19H2,1-2H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyWEFWZAUQCKUNKR-NSHDSACASA-N
XLogP1.33
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 145120331
1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one
CID 161119312
N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide
CID 169209082
(2R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 24905334
2-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 161267645
N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 122419192
3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 118737054
2-[3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 161267644
2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 159444755
3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292777
1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122419229
3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 126756216

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol?
The IUPAC name of (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol (CID 145120226) is (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol is Cc1ccc(N)cc1C#Cc1nn(C[C@H](C)CO)c2ncnc(N)c12.
What is the InChIKey of (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol?
The InChIKey is WEFWZAUQCKUNKR-NSHDSACASA-N. The full InChI is InChI=1S/C18H20N6O/c1-11(9-25)8-24-18-16(17(20)21-10-22-18)15(23-24)6-4-13-7-14(19)5-3-12(13)2/h3,5,7,10-11,25H,8-9,19H2,1-2H3,(H2,20,21,22)/t11-/m0/s1.
What are the key properties of (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol?
(2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol has a molecular weight of 336.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 145120226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).