[5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide

C21H18FN7O2S — CID 90938234

About [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide

[5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide (PubChem CID 90938234) has the molecular formula C21H18FN7O2S and a molecular weight of 451.49 g/mol. Its IUPAC name is [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide.

Molecular Properties

• Compound Name: [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide
• PubChem CID: 90938234
• Molecular Formula: C21H18FN7O2S
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.12
• IUPAC Name: [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide
• SMILES: N#CC=C1CNc2ccc(Nc3nc(N=C4C=CCC(=CS(N)(=O)=O)C4)ncc3F)cc21
• InChI: InChI=1S/C21H18FN7O2S/c22-18-11-26-21(28-15-3-1-2-13(8-15)12-32(24,30)31)29-20(18)27-16-4-5-19-17(9-16)14(6-7-23)10-25-19/h1,3-6,9,11-12,25H,2,8,10H2,(H2,24,30,31)(H,26,27,29)
• InChIKey: NBEMKBYZDKYKEV-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 146.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide?

The IUPAC name of [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide (CID 90938234) is [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide.

What is the SMILES notation for [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide?

The canonical SMILES for [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide is N#CC=C1CNc2ccc(Nc3nc(N=C4C=CCC(=CS(N)(=O)=O)C4)ncc3F)cc21.

What is the InChIKey of [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide?

The InChIKey is NBEMKBYZDKYKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2S/c22-18-11-26-21(28-15-3-1-2-13(8-15)12-32(24,30)31)29-20(18)27-16-4-5-19-17(9-16)14(6-7-23)10-25-19/h1,3-6,9,11-12,25H,2,8,10H2,(H2,24,30,31)(H,26,27,29).

What are the key properties of [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide?

[5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide has a molecular weight of 451.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[[3-(cyanomethylidene)-1,2-dihydroindol-5-yl]amino]-5-fluoropyrimidin-2-yl]iminocyclohex-3-en-1-ylidene]methanesulfonamide is sourced from PubChem (CID 90938234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).