ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate

C23H22F2N6O2 — CID 67963370

IUPACethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cnc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)nc1N
InChIInChI=1S/C23H22F2N6O2/c1-4-33-22(32)23(2,3)15-11-28-20(29-19(15)26)18-14-8-6-10-27-21(14)31(30-18)12-13-7-5-9-16(24)17(13)25/h5-11H,4,12H2,1-3H3,(H2,26,28,29)
InChIKeyJBOZICNNUXKQME-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate

ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate (PubChem CID 67963370) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate
PubChem CID67963370
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Nameethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cnc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)nc1N
InChIInChI=1S/C23H22F2N6O2/c1-4-33-22(32)23(2,3)15-11-28-20(29-19(15)26)18-14-8-6-10-27-21(14)31(30-18)12-13-7-5-9-16(24)17(13)25/h5-11H,4,12H2,1-3H3,(H2,26,28,29)
InChIKeyJBOZICNNUXKQME-UHFFFAOYSA-N
XLogP3.64
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate (CID 67963370) is ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1cnc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)nc1N.
What is the InChIKey of ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
The InChIKey is JBOZICNNUXKQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-4-33-22(32)23(2,3)15-11-28-20(29-19(15)26)18-14-8-6-10-27-21(14)31(30-18)12-13-7-5-9-16(24)17(13)25/h5-11H,4,12H2,1-3H3,(H2,26,28,29).
What are the key properties of ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate?
ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate has a molecular weight of 452.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2-methylpropanoate is sourced from PubChem (CID 67963370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).