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

C19H22N6O — CID 145120331

IUPAC(2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
SMILESCNc1ccc(C)c(C#Cc2nn(C[C@H](C)CO)c3ncnc(N)c23)c1
InChIInChI=1S/C19H22N6O/c1-12(10-26)9-25-19-17(18(20)22-11-23-19)16(24-25)7-5-14-8-15(21-3)6-4-13(14)2/h4,6,8,11-12,21,26H,9-10H2,1-3H3,(H2,20,22,23)/t12-/m0/s1
InChIKeyVZCAAUVBEYARJY-LBPRGKRZSA-N
MW350.43 g/mol
LogP1.79
Rot. Bonds4

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

(2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol (PubChem CID 145120331) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is (2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
PubChem CID145120331
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name(2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
SMILESCNc1ccc(C)c(C#Cc2nn(C[C@H](C)CO)c3ncnc(N)c23)c1
InChIInChI=1S/C19H22N6O/c1-12(10-26)9-25-19-17(18(20)22-11-23-19)16(24-25)7-5-14-8-15(21-3)6-4-13(14)2/h4,6,8,11-12,21,26H,9-10H2,1-3H3,(H2,20,22,23)/t12-/m0/s1
InChIKeyVZCAAUVBEYARJY-LBPRGKRZSA-N
XLogP1.79
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 145120226
N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide
CID 169209082
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
1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine
CID 169209146
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
(2R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 24905334
4-chloro-3-(trifluoromethyl)benzaldehyde;3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;propanal
CID 145120363
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
N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide
CID 122419242
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-(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
3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292777

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol?
The IUPAC name of (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) is (2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for (2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for (2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol is CNc1ccc(C)c(C#Cc2nn(C[C@H](C)CO)c3ncnc(N)c23)c1.
What is the InChIKey of (2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol?
The InChIKey is VZCAAUVBEYARJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N6O/c1-12(10-26)9-25-19-17(18(20)22-11-23-19)16(24-25)7-5-14-8-15(21-3)6-4-13(14)2/h4,6,8,11-12,21,26H,9-10H2,1-3H3,(H2,20,22,23)/t12-/m0/s1.
What are the key properties of (2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol?
(2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol has a molecular weight of 350.43 g/mol, XLogP of 1.79, 4 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-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 145120331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).