6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one

C30H31FN6O3 — CID 175579904

About 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one

6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one (PubChem CID 175579904) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one.

Molecular Properties

• Compound Name: 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
• PubChem CID: 175579904
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
• SMILES: O=C1NC2(CC2)c2ccc(-c3nc(Nc4cc(N5CC(C6CNCCO6)C5)ccc4OC4CC4)ncc3F)cc21
• InChI: InChI=1S/C30H31FN6O3/c31-23-13-33-29(35-27(23)17-1-5-22-21(11-17)28(38)36-30(22)7-8-30)34-24-12-19(2-6-25(24)40-20-3-4-20)37-15-18(16-37)26-14-32-9-10-39-26/h1-2,5-6,11-13,18,20,26,32H,3-4,7-10,14-16H2,(H,36,38)(H,33,34,35)
• InChIKey: ULHLFXCQTYFZOR-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?

The IUPAC name of 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one (CID 175579904) is 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one.

What is the SMILES notation for 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?

The canonical SMILES for 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one is O=C1NC2(CC2)c2ccc(-c3nc(Nc4cc(N5CC(C6CNCCO6)C5)ccc4OC4CC4)ncc3F)cc21.

What is the InChIKey of 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?

The InChIKey is ULHLFXCQTYFZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c31-23-13-33-29(35-27(23)17-1-5-22-21(11-17)28(38)36-30(22)7-8-30)34-24-12-19(2-6-25(24)40-20-3-4-20)37-15-18(16-37)26-14-32-9-10-39-26/h1-2,5-6,11-13,18,20,26,32H,3-4,7-10,14-16H2,(H,36,38)(H,33,34,35).

What are the key properties of 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one?

6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one has a molecular weight of 542.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-cyclopropyloxy-5-(3-morpholin-2-ylazetidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one is sourced from PubChem (CID 175579904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).