1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C28H27FN6O3 — CID 163290186

About 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 163290186) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 163290186
• Molecular Formula: C28H27FN6O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCc1nc(N)nc(N)c1CN1CCc2cc(-c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)ccc21
• InChI: InChI=1S/C28H27FN6O3/c1-2-22-19(26(30)33-28(31)32-22)12-34-8-7-15-9-14(3-6-23(15)34)17-11-24-18(10-21(17)29)25(36)20(27(37)38)13-35(24)16-4-5-16/h3,6,9-11,13,16H,2,4-5,7-8,12H2,1H3,(H,37,38)(H4,30,31,32,33)
• InChIKey: ZJHLYJLMHRPVDM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 140.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 163290186) is 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCc1nc(N)nc(N)c1CN1CCc2cc(-c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)ccc21.

What is the InChIKey of 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ZJHLYJLMHRPVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-2-22-19(26(30)33-28(31)32-22)12-34-8-7-15-9-14(3-6-23(15)34)17-11-24-18(10-21(17)29)25(36)20(27(37)38)13-35(24)16-4-5-16/h3,6,9-11,13,16H,2,4-5,7-8,12H2,1H3,(H,37,38)(H4,30,31,32,33).

What are the key properties of 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 514.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[1-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 163290186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).