ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate

C30H28FN5O5 — CID 54246308

About ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 54246308) has the molecular formula C30H28FN5O5 and a molecular weight of 557.58 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 54246308
• Molecular Formula: C30H28FN5O5
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.21
• IUPAC Name: ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2cc(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)c(F)cc2c1=O
• InChI: InChI=1S/C30H28FN5O5/c1-4-41-29(38)22-15-36(20-7-8-20)24-12-17(23(31)13-21(24)26(22)37)5-6-18-9-16(11-25(39-2)27(18)40-3)10-19-14-34-30(33)35-28(19)32/h9,11-15,20H,4,7-8,10H2,1-3H3,(H4,32,33,34,35)
• InChIKey: QTMXVFGINXFQGG-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate (CID 54246308) is ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)c(F)cc2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is QTMXVFGINXFQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O5/c1-4-41-29(38)22-15-36(20-7-8-20)24-12-17(23(31)13-21(24)26(22)37)5-6-18-9-16(11-25(39-2)27(18)40-3)10-19-14-34-30(33)35-28(19)32/h9,11-15,20H,4,7-8,10H2,1-3H3,(H4,32,33,34,35).

What are the key properties of ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate?

ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 557.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54246308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).