(2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol

C17H20ClN5O2 — CID 95709764

IUPAC(2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESCc1nc(NC[C@@H](O)COc2ccc(Cl)c(C)c2)c2cnn(C)c2n1
InChIInChI=1S/C17H20ClN5O2/c1-10-6-13(4-5-15(10)18)25-9-12(24)7-19-16-14-8-20-23(3)17(14)22-11(2)21-16/h4-6,8,12,24H,7,9H2,1-3H3,(H,19,21,22)/t12-/m1/s1
InChIKeyHWWGUUAGDMLFRG-GFCCVEGCSA-N
MW361.83 g/mol
LogP2.49
Rot. Bonds6

About (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol

(2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol (PubChem CID 95709764) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
PubChem CID95709764
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name(2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESCc1nc(NC[C@@H](O)COc2ccc(Cl)c(C)c2)c2cnn(C)c2n1
InChIInChI=1S/C17H20ClN5O2/c1-10-6-13(4-5-15(10)18)25-9-12(24)7-19-16-14-8-20-23(3)17(14)22-11(2)21-16/h4-6,8,12,24H,7,9H2,1-3H3,(H,19,21,22)/t12-/m1/s1
InChIKeyHWWGUUAGDMLFRG-GFCCVEGCSA-N
XLogP2.49
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methoxypropan-2-ol
CID 95729205
1-(4-chloro-3-methylphenoxy)-3-(2-methylanilino)propan-2-ol
CID 60901313
1-(4-chloro-3-methylphenoxy)-3-(pyrrol-1-ylamino)propan-2-ol
CID 79101456
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
1-(4-chloro-3-methylphenoxy)-3-(piperidin-1-ylamino)propan-2-ol
CID 83013958
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
1-(4-chloro-3-methylphenoxy)-3-(2,3-dimethylbutylamino)propan-2-ol
CID 64571131
1-(4-chloro-3-methylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463569
(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
1-(4-chlorophenoxy)-3-[(1-methylpyrazol-4-yl)amino]propan-2-ol
CID 79770932

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol (CID 95709764) is (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol is Cc1nc(NC[C@@H](O)COc2ccc(Cl)c(C)c2)c2cnn(C)c2n1.
What is the InChIKey of (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is HWWGUUAGDMLFRG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-10-6-13(4-5-15(10)18)25-9-12(24)7-19-16-14-8-20-23(3)17(14)22-11(2)21-16/h4-6,8,12,24H,7,9H2,1-3H3,(H,19,21,22)/t12-/m1/s1.
What are the key properties of (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
(2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 361.83 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 95709764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).