7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C22H22ClFN6O3 — CID 171356396

IUPAC7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCc1nc(Cl)nc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1N
InChIInChI=1S/C22H22ClFN6O3/c1-11-18(25)20(27-22(23)26-11)29-6-4-28(5-7-29)17-9-16-13(8-15(17)24)19(31)14(21(32)33)10-30(16)12-2-3-12/h8-10,12H,2-7,25H2,1H3,(H,32,33)
InChIKeyLDNTWRIPNMDHSM-UHFFFAOYSA-N
MW472.91 g/mol
LogP2.83
Rot. Bonds4

About 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 171356396) has the molecular formula C22H22ClFN6O3 and a molecular weight of 472.91 g/mol. Its IUPAC name is 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID171356396
Molecular FormulaC22H22ClFN6O3
Molecular Weight472.91 g/mol
Exact Mass472.14
IUPAC Name7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCc1nc(Cl)nc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1N
InChIInChI=1S/C22H22ClFN6O3/c1-11-18(25)20(27-22(23)26-11)29-6-4-28(5-7-29)17-9-16-13(8-15(17)24)19(31)14(21(32)33)10-30(16)12-2-3-12/h8-10,12H,2-7,25H2,1H3,(H,32,33)
InChIKeyLDNTWRIPNMDHSM-UHFFFAOYSA-N
XLogP2.83
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-[4-(4,6-diamino-1,3,5-triazin-2-yl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 44590310
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10336845
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(N'-methylcarbamimidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142119036
1-cyclopropyl-7-[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 21274484
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 171356396) is 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is Cc1nc(Cl)nc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1N.
What is the InChIKey of 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LDNTWRIPNMDHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O3/c1-11-18(25)20(27-22(23)26-11)29-6-4-28(5-7-29)17-9-16-13(8-15(17)24)19(31)14(21(32)33)10-30(16)12-2-3-12/h8-10,12H,2-7,25H2,1H3,(H,32,33).
What are the key properties of 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 472.91 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-amino-2-chloro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171356396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).