4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid

C20H20FN7O4 — CID 146313884

IUPAC4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3cnc(N4CCN(C(=O)O)CC4)nc3)c(=O)[nH]c12
InChIInChI=1S/C20H20FN7O4/c1-22-15-8-12(21)6-11-7-14(18(30)26-16(11)15)17(29)25-13-9-23-19(24-10-13)27-2-4-28(5-3-27)20(31)32/h6-10,22H,2-5H2,1H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyDYYNQWMOVVSRPC-UHFFFAOYSA-N
MW441.42 g/mol
LogP1.55
Rot. Bonds4

About 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146313884) has the molecular formula C20H20FN7O4 and a molecular weight of 441.42 g/mol. Its IUPAC name is 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID146313884
Molecular FormulaC20H20FN7O4
Molecular Weight441.42 g/mol
Exact Mass441.16
IUPAC Name4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCNc1cc(F)cc2cc(C(=O)Nc3cnc(N4CCN(C(=O)O)CC4)nc3)c(=O)[nH]c12
InChIInChI=1S/C20H20FN7O4/c1-22-15-8-12(21)6-11-7-14(18(30)26-16(11)15)17(29)25-13-9-23-19(24-10-13)27-2-4-28(5-3-27)20(31)32/h6-10,22H,2-5H2,1H3,(H,25,29)(H,26,30)(H,31,32)
InChIKeyDYYNQWMOVVSRPC-UHFFFAOYSA-N
XLogP1.55
TPSA143.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 146313884) is 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid is CNc1cc(F)cc2cc(C(=O)Nc3cnc(N4CCN(C(=O)O)CC4)nc3)c(=O)[nH]c12.
What is the InChIKey of 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is DYYNQWMOVVSRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O4/c1-22-15-8-12(21)6-11-7-14(18(30)26-16(11)15)17(29)25-13-9-23-19(24-10-13)27-2-4-28(5-3-27)20(31)32/h6-10,22H,2-5H2,1H3,(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?
4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 441.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146313884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).