1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride

C27H27Cl2FN6O3 — CID 175760923

About 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride

1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride (PubChem CID 175760923) has the molecular formula C27H27Cl2FN6O3 and a molecular weight of 573.46 g/mol. Its IUPAC name is 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride
• PubChem CID: 175760923
• Molecular Formula: C27H27Cl2FN6O3
• Molecular Weight: 573.46 g/mol
• Exact Mass: 572.15
• IUPAC Name: 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride
• SMILES: Cc1c(-c2ccc3c(c2)CCN3Cc2cnc(N)nc2N)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.Cl
• InChI: InChI=1S/C27H25FN6O3.2ClH/c1-13-22(20(28)9-18-23(13)34(17-3-4-17)12-19(24(18)35)26(36)37)15-2-5-21-14(8-15)6-7-33(21)11-16-10-31-27(30)32-25(16)29;;/h2,5,8-10,12,17H,3-4,6-7,11H2,1H3,(H,36,37)(H4,29,30,31,32);2*1H
• InChIKey: LEHADJJEAURMOK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 140.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.46
LogP ≤ 5	4.51
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]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

The IUPAC name of 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride (CID 175760923) is 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride.

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

The canonical SMILES for 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride is Cc1c(-c2ccc3c(c2)CCN3Cc2cnc(N)nc2N)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.Cl.

What is the InChIKey of 1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride?

The InChIKey is LEHADJJEAURMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3.2ClH/c1-13-22(20(28)9-18-23(13)34(17-3-4-17)12-19(24(18)35)26(36)37)15-2-5-21-14(8-15)6-7-33(21)11-16-10-31-27(30)32-25(16)29;;/h2,5,8-10,12,17H,3-4,6-7,11H2,1H3,(H,36,37)(H4,29,30,31,32);2*1H.

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

1-cyclopropyl-7-[1-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dihydroindol-5-yl]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride has a molecular weight of 573.46 g/mol, XLogP of 4.51, 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]-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 175760923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).