ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate

C24H21FN6O2 — CID 67963307

IUPACethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate
SMILESC=Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1(C(=O)OCC)CC1
InChIInChI=1S/C24H21FN6O2/c1-3-33-23(32)24(10-11-24)17-13-28-21(29-20(17)26-2)19-16-8-6-12-27-22(16)31(30-19)14-15-7-4-5-9-18(15)25/h4-9,12-13H,2-3,10-11,14H2,1H3
InChIKeyLHTRGEUEDVAYRT-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.00
Rot. Bonds7

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

ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate (PubChem CID 67963307) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate
PubChem CID67963307
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Nameethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate
SMILESC=Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1(C(=O)OCC)CC1
InChIInChI=1S/C24H21FN6O2/c1-3-33-23(32)24(10-11-24)17-13-28-21(29-20(17)26-2)19-16-8-6-12-27-22(16)31(30-19)14-15-7-4-5-9-18(15)25/h4-9,12-13H,2-3,10-11,14H2,1H3
InChIKeyLHTRGEUEDVAYRT-UHFFFAOYSA-N
XLogP4.00
TPSA95.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.00
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 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate (CID 67963307) is ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate is C=Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate?
The InChIKey is LHTRGEUEDVAYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-3-33-23(32)24(10-11-24)17-13-28-21(29-20(17)26-2)19-16-8-6-12-27-22(16)31(30-19)14-15-7-4-5-9-18(15)25/h4-9,12-13H,2-3,10-11,14H2,1H3.
What are the key properties of ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67963307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).