(2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid

C21H16ClF2N5O4 — CID 59812885

IUPAC(2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](Nc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12)C(=O)O
InChIInChI=1S/C21H16ClF2N5O4/c1-9(30)16(20(31)32)25-18-15-17(11-4-2-3-5-12(11)22)28-29-19(15)27-21(26-18)33-14-7-6-10(23)8-13(14)24/h2-9,16,30H,1H3,(H,31,32)(H2,25,26,27,28,29)/t9-,16+/m1/s1
InChIKeyBQVSJHSGJZQARO-ABKXIKBNSA-N
MW475.84 g/mol
LogP3.99
Rot. Bonds7

About (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid (PubChem CID 59812885) has the molecular formula C21H16ClF2N5O4 and a molecular weight of 475.84 g/mol. Its IUPAC name is (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid
PubChem CID59812885
Molecular FormulaC21H16ClF2N5O4
Molecular Weight475.84 g/mol
Exact Mass475.09
IUPAC Name(2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](Nc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12)C(=O)O
InChIInChI=1S/C21H16ClF2N5O4/c1-9(30)16(20(31)32)25-18-15-17(11-4-2-3-5-12(11)22)28-29-19(15)27-21(26-18)33-14-7-6-10(23)8-13(14)24/h2-9,16,30H,1H3,(H,31,32)(H2,25,26,27,28,29)/t9-,16+/m1/s1
InChIKeyBQVSJHSGJZQARO-ABKXIKBNSA-N
XLogP3.99
TPSA133.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.84
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol
CID 69212680
N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 59812835
3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 87736492
3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine
CID 59813002
(2S)-1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol;3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;2,4-difluorophenolate
CID 159247156
2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol
CID 69214693
(2S)-1-[[3-(4-chloro-2-methylphenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 59812869
1-[[3-[2-chloro-5-(2-hydroxyethoxy)phenyl]-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-yl 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 87724772
3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 59813042
1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
CID 143415029
6-(2,4-difluorophenoxy)-3-methyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;ethane
CID 143098687
2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol
CID 59834308

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid (CID 59812885) is (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](Nc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid?
The InChIKey is BQVSJHSGJZQARO-ABKXIKBNSA-N. The full InChI is InChI=1S/C21H16ClF2N5O4/c1-9(30)16(20(31)32)25-18-15-17(11-4-2-3-5-12(11)22)28-29-19(15)27-21(26-18)33-14-7-6-10(23)8-13(14)24/h2-9,16,30H,1H3,(H,31,32)(H2,25,26,27,28,29)/t9-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid has a molecular weight of 475.84 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 59812885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).