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

C41H28Cl2F4N8O6 — CID 87724772

IUPAC1-[[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
SMILESCC(CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3cc(OCCO)ccc3Cl)c12)OC(=O)c1cc2c(-c3ccccc3Cl)[nH]nc2nc1Oc1ccc(F)cc1F
InChIInChI=1S/C41H28Cl2F4N8O6/c1-19(59-40(57)26-17-25-34(23-4-2-3-5-27(23)42)52-54-36(25)49-39(26)60-31-10-6-20(44)14-29(31)46)18-48-37-33-35(24-16-22(58-13-12-56)8-9-28(24)43)53-55-38(33)51-41(50-37)61-32-11-7-21(45)15-30(32)47/h2-11,14-17,19,56H,12-13,18H2,1H3,(H,49,52,54)(H2,48,50,51,53,55)
InChIKeyBERYWJUNXHQNGY-UHFFFAOYSA-N
MW875.62 g/mol
LogP9.43
Rot. Bonds14

About 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

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 (PubChem CID 87724772) has the molecular formula C41H28Cl2F4N8O6 and a molecular weight of 875.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID87724772
Molecular FormulaC41H28Cl2F4N8O6
Molecular Weight875.62 g/mol
Exact Mass874.14
IUPAC Name1-[[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
SMILESCC(CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3cc(OCCO)ccc3Cl)c12)OC(=O)c1cc2c(-c3ccccc3Cl)[nH]nc2nc1Oc1ccc(F)cc1F
InChIInChI=1S/C41H28Cl2F4N8O6/c1-19(59-40(57)26-17-25-34(23-4-2-3-5-27(23)42)52-54-36(25)49-39(26)60-31-10-6-20(44)14-29(31)46)18-48-37-33-35(24-16-22(58-13-12-56)8-9-28(24)43)53-55-38(33)51-41(50-37)61-32-11-7-21(45)15-30(32)47/h2-11,14-17,19,56H,12-13,18H2,1H3,(H,49,52,54)(H2,48,50,51,53,55)
InChIKeyBERYWJUNXHQNGY-UHFFFAOYSA-N
XLogP9.43
TPSA182.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.62
LogP ≤ 59.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CNc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3cc(OCCO)ccc3Cl)c12)OC(=O)c1cc2c(-c3ccccc3Cl)[nH]nc2nc1Oc1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is BERYWJUNXHQNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28Cl2F4N8O6/c1-19(59-40(57)26-17-25-34(23-4-2-3-5-27(23)42)52-54-36(25)49-39(26)60-31-10-6-20(44)14-29(31)46)18-48-37-33-35(24-16-22(58-13-12-56)8-9-28(24)43)53-55-38(33)51-41(50-37)61-32-11-7-21(45)15-30(32)47/h2-11,14-17,19,56H,12-13,18H2,1H3,(H,49,52,54)(H2,48,50,51,53,55).
What are the key properties of 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?
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 has a molecular weight of 875.62 g/mol, XLogP of 9.43, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87724772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).