2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile

C23H24FN7S — CID 123549218

About 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile

2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile (PubChem CID 123549218) has the molecular formula C23H24FN7S and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile
• PubChem CID: 123549218
• Molecular Formula: C23H24FN7S
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.18
• IUPAC Name: 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile
• SMILES: CCC1C=CC(=Nc2nc(-c3cnn(C4(CC#N)CC(F)C4)c3)c3sccc3n2)CN1C
• InChI: InChI=1S/C23H24FN7S/c1-3-18-5-4-17(14-30(18)2)27-22-28-19-6-9-32-21(19)20(29-22)15-12-26-31(13-15)23(7-8-25)10-16(24)11-23/h4-6,9,12-13,16,18H,3,7,10-11,14H2,1-2H3
• InChIKey: WTHDPMBAKCJUNT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 82.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	4.65
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 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile?

The IUPAC name of 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile (CID 123549218) is 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile.

What is the SMILES notation for 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile?

The canonical SMILES for 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile is CCC1C=CC(=Nc2nc(-c3cnn(C4(CC#N)CC(F)C4)c3)c3sccc3n2)CN1C.

What is the InChIKey of 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile?

The InChIKey is WTHDPMBAKCJUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7S/c1-3-18-5-4-17(14-30(18)2)27-22-28-19-6-9-32-21(19)20(29-22)15-12-26-31(13-15)23(7-8-25)10-16(24)11-23/h4-6,9,12-13,16,18H,3,7,10-11,14H2,1-2H3.

What are the key properties of 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile?

2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile has a molecular weight of 449.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-[(6-ethyl-1-methyl-2,6-dihydropyridin-3-ylidene)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-3-fluorocyclobutyl]acetonitrile is sourced from PubChem (CID 123549218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).