N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide

C29H24FN5O2 — CID 118499239

About N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide

N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide (PubChem CID 118499239) has the molecular formula C29H24FN5O2 and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide
• PubChem CID: 118499239
• Molecular Formula: C29H24FN5O2
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.19
• IUPAC Name: N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc2c(c1)N(c1nc(Nc3ccc(Oc4ccccc4)cc3)ncc1F)CC21CC1
• InChI: InChI=1S/C29H24FN5O2/c1-2-26(36)32-20-10-13-23-25(16-20)35(18-29(23)14-15-29)27-24(30)17-31-28(34-27)33-19-8-11-22(12-9-19)37-21-6-4-3-5-7-21/h2-13,16-17H,1,14-15,18H2,(H,32,36)(H,31,33,34)
• InChIKey: KQWGRLKBTHKTRZ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide?

The IUPAC name of N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide (CID 118499239) is N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide?

The canonical SMILES for N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)N(c1nc(Nc3ccc(Oc4ccccc4)cc3)ncc1F)CC21CC1.

What is the InChIKey of N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide?

The InChIKey is KQWGRLKBTHKTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O2/c1-2-26(36)32-20-10-13-23-25(16-20)35(18-29(23)14-15-29)27-24(30)17-31-28(34-27)33-19-8-11-22(12-9-19)37-21-6-4-3-5-7-21/h2-13,16-17H,1,14-15,18H2,(H,32,36)(H,31,33,34).

What are the key properties of N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide?

N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide has a molecular weight of 493.54 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-fluoro-2-(4-phenoxyanilino)pyrimidin-4-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]prop-2-enamide is sourced from PubChem (CID 118499239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).