1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H25FN6O5S — CID 165368209

About 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 165368209) has the molecular formula C24H25FN6O5S and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 165368209
• Molecular Formula: C24H25FN6O5S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.16
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CSc1nc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(=O)[nH]1
• InChI: InChI=1S/C24H25FN6O5S/c1-37-24-27-19(10-20(32)28-24)26-21(33)12-29-4-6-30(7-5-29)18-9-17-14(8-16(18)25)22(34)15(23(35)36)11-31(17)13-2-3-13/h8-11,13H,2-7,12H2,1H3,(H,35,36)(H2,26,27,28,32,33)
• InChIKey: SHFBMQCPJLWLGN-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 165368209) is 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CSc1nc(NC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(=O)[nH]1.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is SHFBMQCPJLWLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O5S/c1-37-24-27-19(10-20(32)28-24)26-21(33)12-29-4-6-30(7-5-29)18-9-17-14(8-16(18)25)22(34)15(23(35)36)11-31(17)13-2-3-13/h8-11,13H,2-7,12H2,1H3,(H,35,36)(H2,26,27,28,32,33).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 528.57 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[2-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 165368209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).