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

C24H22F2N6O2 — CID 67963310

IUPACethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate
SMILESC=Nc1nc(-c2nn(Cc3ccc(F)cc3F)c3ncccc23)ncc1C(C)(C)C(=O)OCC
InChIInChI=1S/C24H22F2N6O2/c1-5-34-23(33)24(2,3)17-12-29-21(30-20(17)27-4)19-16-7-6-10-28-22(16)32(31-19)13-14-8-9-15(25)11-18(14)26/h6-12H,4-5,13H2,1-3H3
InChIKeyWMLJAXFSCHFJBN-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.39
Rot. Bonds7

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

ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate (PubChem CID 67963310) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate
PubChem CID67963310
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Nameethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate
SMILESC=Nc1nc(-c2nn(Cc3ccc(F)cc3F)c3ncccc23)ncc1C(C)(C)C(=O)OCC
InChIInChI=1S/C24H22F2N6O2/c1-5-34-23(33)24(2,3)17-12-29-21(30-20(17)27-4)19-16-7-6-10-28-22(16)32(31-19)13-14-8-9-15(25)11-18(14)26/h6-12H,4-5,13H2,1-3H3
InChIKeyWMLJAXFSCHFJBN-UHFFFAOYSA-N
XLogP4.39
TPSA95.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate (CID 67963310) is ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate is C=Nc1nc(-c2nn(Cc3ccc(F)cc3F)c3ncccc23)ncc1C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
The InChIKey is WMLJAXFSCHFJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-5-34-23(33)24(2,3)17-12-29-21(30-20(17)27-4)19-16-7-6-10-28-22(16)32(31-19)13-14-8-9-15(25)11-18(14)26/h6-12H,4-5,13H2,1-3H3.
What are the key properties of ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate has a molecular weight of 464.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate is sourced from PubChem (CID 67963310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).