1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C28H23F2N5O5 — CID 19081649

About 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 19081649) has the molecular formula C28H23F2N5O5 and a molecular weight of 547.52 g/mol. Its IUPAC name is 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 19081649
• Molecular Formula: C28H23F2N5O5
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.17
• IUPAC Name: 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)c1OC
• InChI: InChI=1S/C28H23F2N5O5/c1-39-21-9-13(8-15-11-33-28(32)34-26(15)31)7-14(25(21)40-2)3-6-17-20(29)10-18-23(22(17)30)35(16-4-5-16)12-19(24(18)36)27(37)38/h7,9-12,16H,4-5,8H2,1-2H3,(H,37,38)(H4,31,32,33,34)
• InChIKey: IPJASRFVMOUYRB-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 19081649) is 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)c1OC.

What is the InChIKey of 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is IPJASRFVMOUYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O5/c1-39-21-9-13(8-15-11-33-28(32)34-26(15)31)7-14(25(21)40-2)3-6-17-20(29)10-18-23(22(17)30)35(16-4-5-16)12-19(24(18)36)27(37)38/h7,9-12,16H,4-5,8H2,1-2H3,(H,37,38)(H4,31,32,33,34).

What are the key properties of 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 547.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19081649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).