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

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 Name: 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
• Molecular Formula: C24H21FN6O2
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.17
• IUPAC Name: ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate
• SMILES: C=Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1(C(=O)OCC)CC1
• InChI: 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
• InChIKey: LHTRGEUEDVAYRT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 95.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).