(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

C41H35Cl2F4N10O5S- — CID 159247156

IUPAC(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
SMILESCCCNc1nc(S(C)(=O)=O)nc2n[nH]c(-c3ccccc3Cl)c12.C[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.[O-]c1ccc(F)cc1F
InChIInChI=1S/C20H16ClF2N5O2.C15H16ClN5O2S.C6H4F2O/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23;1-3-8-17-13-11-12(9-6-4-5-7-10(9)16)20-21-14(11)19-15(18-13)24(2,22)23;7-4-1-2-6(9)5(8)3-4/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28);4-7H,3,8H2,1-2H3,(H2,17,18,19,20,21);1-3,9H/p-1/t10-;;/m0../s1
InChIKeyKUVBELCDZACTTL-XRIOVQLTSA-M
MW926.76 g/mol
LogP8.47
Rot. Bonds11

About (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

(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 (PubChem CID 159247156) has the molecular formula C41H35Cl2F4N10O5S- and a molecular weight of 926.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159247156
Molecular FormulaC41H35Cl2F4N10O5S-
Molecular Weight926.76 g/mol
Exact Mass925.18
IUPAC Name(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
SMILESCCCNc1nc(S(C)(=O)=O)nc2n[nH]c(-c3ccccc3Cl)c12.C[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.[O-]c1ccc(F)cc1F
InChIInChI=1S/C20H16ClF2N5O2.C15H16ClN5O2S.C6H4F2O/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23;1-3-8-17-13-11-12(9-6-4-5-7-10(9)16)20-21-14(11)19-15(18-13)24(2,22)23;7-4-1-2-6(9)5(8)3-4/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28);4-7H,3,8H2,1-2H3,(H2,17,18,19,20,21);1-3,9H/p-1/t10-;;/m0../s1
InChIKeyKUVBELCDZACTTL-XRIOVQLTSA-M
XLogP8.47
TPSA219.64 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.76
LogP ≤ 58.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

N-[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 59812835
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
(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
(2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid
CID 59812885
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
6-(2,4-difluorophenoxy)-3-methyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;ethane
CID 143098687
3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine
CID 59813002
2-[[6-(2,4-difluorophenoxy)-3-(2,4-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propane-1,3-diol
CID 69214693
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
5-chloro-3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-b]pyrazine
CID 59812813
(2-chlorophenyl)-[6-(2,4-difluorophenoxy)-4-fluoro-2-(2-hydroxypropylamino)-3-pyridinyl]methanone
CID 68879730

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNc1nc(S(C)(=O)=O)nc2n[nH]c(-c3ccccc3Cl)c12.C[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.[O-]c1ccc(F)cc1F.
What is the InChIKey of (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?
The InChIKey is KUVBELCDZACTTL-XRIOVQLTSA-M. The full InChI is InChI=1S/C20H16ClF2N5O2.C15H16ClN5O2S.C6H4F2O/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23;1-3-8-17-13-11-12(9-6-4-5-7-10(9)16)20-21-14(11)19-15(18-13)24(2,22)23;7-4-1-2-6(9)5(8)3-4/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28);4-7H,3,8H2,1-2H3,(H2,17,18,19,20,21);1-3,9H/p-1/t10-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 926.76 g/mol, XLogP of 8.47, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159247156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).