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

C24H22F2N6O2 — CID 67963302

IUPACethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate
SMILESC=Nc1nc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)ncc1C(C)(C)C(=O)OCC
InChIInChI=1S/C24H22F2N6O2/c1-5-34-23(33)24(2,3)16-12-29-21(30-20(16)27-4)19-15-9-7-11-28-22(15)32(31-19)13-14-8-6-10-17(25)18(14)26/h6-12H,4-5,13H2,1-3H3
InChIKeyAIIKKULNJVHDBL-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.39
Rot. Bonds7

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

ethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate (PubChem CID 67963302) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is ethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate
PubChem CID67963302
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Nameethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate
SMILESC=Nc1nc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)ncc1C(C)(C)C(=O)OCC
InChIInChI=1S/C24H22F2N6O2/c1-5-34-23(33)24(2,3)16-12-29-21(30-20(16)27-4)19-15-9-7-11-28-22(15)32(31-19)13-14-8-6-10-17(25)18(14)26/h6-12H,4-5,13H2,1-3H3
InChIKeyAIIKKULNJVHDBL-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate (CID 67963302) is ethyl 2-[2-[1-[(2,3-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-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate is C=Nc1nc(-c2nn(Cc3cccc(F)c3F)c3ncccc23)ncc1C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
The InChIKey is AIIKKULNJVHDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-5-34-23(33)24(2,3)16-12-29-21(30-20(16)27-4)19-15-9-7-11-28-22(15)32(31-19)13-14-8-6-10-17(25)18(14)26/h6-12H,4-5,13H2,1-3H3.
What are the key properties of ethyl 2-[2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate?
ethyl 2-[2-[1-[(2,3-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-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]-2-methylpropanoate is sourced from PubChem (CID 67963302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).