2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone

C28H24ClFN6O2 — CID 118499325

About 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone

2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone (PubChem CID 118499325) has the molecular formula C28H24ClFN6O2 and a molecular weight of 530.99 g/mol. Its IUPAC name is 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone
• PubChem CID: 118499325
• Molecular Formula: C28H24ClFN6O2
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.16
• IUPAC Name: 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone
• SMILES: O=C(CCl)N1CC2(CCC2)c2ccc(Nc3nc(Nc4ccc(Oc5cccnc5)cc4)ncc3F)cc21
• InChI: InChI=1S/C28H24ClFN6O2/c29-14-25(37)36-17-28(10-2-11-28)22-9-6-19(13-24(22)36)33-26-23(30)16-32-27(35-26)34-18-4-7-20(8-5-18)38-21-3-1-12-31-15-21/h1,3-9,12-13,15-16H,2,10-11,14,17H2,(H2,32,33,34,35)
• InChIKey: RULLJYMCCGSSMV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone (CID 118499325) is 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone?

The canonical SMILES for 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone is O=C(CCl)N1CC2(CCC2)c2ccc(Nc3nc(Nc4ccc(Oc5cccnc5)cc4)ncc3F)cc21.

What is the InChIKey of 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone?

The InChIKey is RULLJYMCCGSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O2/c29-14-25(37)36-17-28(10-2-11-28)22-9-6-19(13-24(22)36)33-26-23(30)16-32-27(35-26)34-18-4-7-20(8-5-18)38-21-3-1-12-31-15-21/h1,3-9,12-13,15-16H,2,10-11,14,17H2,(H2,32,33,34,35).

What are the key properties of 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone?

2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone has a molecular weight of 530.99 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[6-[[5-fluoro-2-(4-pyridin-3-yloxyanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]ethanone is sourced from PubChem (CID 118499325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).