6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol

C23H22ClF2N5O6 — CID 69212680

IUPAC6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol
SMILESOCC(O)C(O)C(O)C(O)CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12
InChIInChI=1S/C23H22ClF2N5O6/c24-12-4-2-1-3-11(12)18-17-21(27-8-14(33)19(35)20(36)15(34)9-32)28-23(29-22(17)31-30-18)37-16-6-5-10(25)7-13(16)26/h1-7,14-15,19-20,32-36H,8-9H2,(H2,27,28,29,30,31)
InChIKeyFAMRRFTXAHQNCH-UHFFFAOYSA-N
MW537.91 g/mol
LogP1.59
Rot. Bonds10

About 6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol

6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 69212680) has the molecular formula C23H22ClF2N5O6 and a molecular weight of 537.91 g/mol. Its IUPAC name is 6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol
PubChem CID69212680
Molecular FormulaC23H22ClF2N5O6
Molecular Weight537.91 g/mol
Exact Mass537.12
IUPAC Name6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol
SMILESOCC(O)C(O)C(O)C(O)CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12
InChIInChI=1S/C23H22ClF2N5O6/c24-12-4-2-1-3-11(12)18-17-21(27-8-14(33)19(35)20(36)15(34)9-32)28-23(29-22(17)31-30-18)37-16-6-5-10(25)7-13(16)26/h1-7,14-15,19-20,32-36H,8-9H2,(H2,27,28,29,30,31)
InChIKeyFAMRRFTXAHQNCH-UHFFFAOYSA-N
XLogP1.59
TPSA176.87 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.91
LogP ≤ 51.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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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
(2S,3R)-2-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-hydroxybutanoic acid
CID 59812885
(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
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-(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
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
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
5-chloro-3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-b]pyrazine
CID 59812813
6-(2,4-difluorophenoxy)-3-methyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;ethane
CID 143098687
1-[6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
CID 143415029

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of 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) is 6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol is OCC(O)C(O)C(O)C(O)CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.
What is the InChIKey of 6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is FAMRRFTXAHQNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O6/c24-12-4-2-1-3-11(12)18-17-21(27-8-14(33)19(35)20(36)15(34)9-32)28-23(29-22(17)31-30-18)37-16-6-5-10(25)7-13(16)26/h1-7,14-15,19-20,32-36H,8-9H2,(H2,27,28,29,30,31).
What are the key properties of 6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol?
6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 537.91 g/mol, XLogP of 1.59, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 69212680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).