1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid

C26H24N6O3 — CID 163290264

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

1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 163290264) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 163290264
• Molecular Formula: C26H24N6O3
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.19
• IUPAC Name: 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Nc1ncc(CN2CCc3cc(-c4ccc5c(=O)c(C(=O)O)cn(C6CC6)c5c4)ccc32)c(N)n1
• InChI: InChI=1S/C26H24N6O3/c27-24-17(11-29-26(28)30-24)12-31-8-7-16-9-14(2-6-21(16)31)15-1-5-19-22(10-15)32(18-3-4-18)13-20(23(19)33)25(34)35/h1-2,5-6,9-11,13,18H,3-4,7-8,12H2,(H,34,35)(H4,27,28,29,30)
• InChIKey: ZTKAXUPQSLPOBE-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 140.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	3.22
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-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid (CID 163290264) is 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid is Nc1ncc(CN2CCc3cc(-c4ccc5c(=O)c(C(=O)O)cn(C6CC6)c5c4)ccc32)c(N)n1.

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

The InChIKey is ZTKAXUPQSLPOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c27-24-17(11-29-26(28)30-24)12-31-8-7-16-9-14(2-6-21(16)31)15-1-5-19-22(10-15)32(18-3-4-18)13-20(23(19)33)25(34)35/h1-2,5-6,9-11,13,18H,3-4,7-8,12H2,(H,34,35)(H4,27,28,29,30).

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

1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 468.52 g/mol, XLogP of 3.22, 5 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-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 163290264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).