1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one

C26H24FN5O3S — CID 118507337

About 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one

1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one (PubChem CID 118507337) has the molecular formula C26H24FN5O3S and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one
• PubChem CID: 118507337
• Molecular Formula: C26H24FN5O3S
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.16
• IUPAC Name: 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(S(=O)(=O)C5CC5)cc4)ncc3F)cc21
• InChI: InChI=1S/C26H24FN5O3S/c1-2-23(33)32-15-26(11-12-26)20-10-5-17(13-22(20)32)29-24-21(27)14-28-25(31-24)30-16-3-6-18(7-4-16)36(34,35)19-8-9-19/h2-7,10,13-14,19H,1,8-9,11-12,15H2,(H2,28,29,30,31)
• InChIKey: BNAWNJJDGRAVDV-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one (CID 118507337) is 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC2)c2ccc(Nc3nc(Nc4ccc(S(=O)(=O)C5CC5)cc4)ncc3F)cc21.

What is the InChIKey of 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one?

The InChIKey is BNAWNJJDGRAVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3S/c1-2-23(33)32-15-26(11-12-26)20-10-5-17(13-22(20)32)29-24-21(27)14-28-25(31-24)30-16-3-6-18(7-4-16)36(34,35)19-8-9-19/h2-7,10,13-14,19H,1,8-9,11-12,15H2,(H2,28,29,30,31).

What are the key properties of 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one?

1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one has a molecular weight of 505.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[2-(4-cyclopropylsulfonylanilino)-5-fluoropyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclopropane]-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118507337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).