6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one

C₂₈H₂₅F₂N₃O₄ — CID 147427921

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one

6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one (PubChem CID 147427921) has the molecular formula C₂₈H₂₅F₂N₃O₄ and a molecular weight of 505.52 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one.

Molecular Properties

• Compound Name: 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one
• PubChem CID: 147427921
• Molecular Formula: C₂₈H₂₅F₂N₃O₄
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.18
• IUPAC Name: 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one
• SMILES: C=CC(=O)Cc1ccc(C)c(-c2ncc3c(n2)C2(CC2)C(=O)N(c2c(F)c(OC)cc(OC)c2F)C3)c1
• InChI: InChI=1S/C28H25F2N3O4/c1-5-18(34)10-16-7-6-15(2)19(11-16)26-31-13-17-14-33(27(35)28(8-9-28)25(17)32-26)24-22(29)20(36-3)12-21(37-4)23(24)30/h5-7,11-13H,1,8-10,14H2,2-4H3
• InChIKey: DTTLMQAGDVCOFO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 81.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
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 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one?

The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one (CID 147427921) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one.

What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one?

The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one is C=CC(=O)Cc1ccc(C)c(-c2ncc3c(n2)C2(CC2)C(=O)N(c2c(F)c(OC)cc(OC)c2F)C3)c1.

What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one?

The InChIKey is DTTLMQAGDVCOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-5-18(34)10-16-7-6-15(2)19(11-16)26-31-13-17-14-33(27(35)28(8-9-28)25(17)32-26)24-22(29)20(36-3)12-21(37-4)23(24)30/h5-7,11-13H,1,8-10,14H2,2-4H3.

What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one?

6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one has a molecular weight of 505.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[2-methyl-5-(2-oxobut-3-enyl)phenyl]spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-7-one is sourced from PubChem (CID 147427921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147427921 — identifiers, structure, computed properties (public domain)

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