1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C30H28FN7O4 — CID 165368096

About 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 165368096) has the molecular formula C30H28FN7O4 and a molecular weight of 569.60 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 165368096
• Molecular Formula: C30H28FN7O4
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1nn(-c2ccccc2)c2nc(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[nH]c(=O)c12
• InChI: InChI=1S/C30H28FN7O4/c1-17-26-28(38(34-17)19-5-3-2-4-6-19)32-25(33-29(26)40)16-35-9-11-36(12-10-35)24-14-23-20(13-22(24)31)27(39)21(30(41)42)15-37(23)18-7-8-18/h2-6,13-15,18H,7-12,16H2,1H3,(H,41,42)(H,32,33,40)
• InChIKey: RZYXDCHQIVPPIX-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 129.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 165368096) is 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1nn(-c2ccccc2)c2nc(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[nH]c(=O)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RZYXDCHQIVPPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O4/c1-17-26-28(38(34-17)19-5-3-2-4-6-19)32-25(33-29(26)40)16-35-9-11-36(12-10-35)24-14-23-20(13-22(24)31)27(39)21(30(41)42)15-37(23)18-7-8-18/h2-6,13-15,18H,7-12,16H2,1H3,(H,41,42)(H,32,33,40).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 569.60 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[(3-methyl-4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 165368096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).