6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid

C25H21ClFN7O3 — CID 126532002

IUPAC6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(C(=O)O)ccc1F
InChIInChI=1S/C25H21ClFN7O3/c1-13(22-18(27)3-5-20(33-22)24(36)37)32-23-16-8-14(2-4-19(16)29-11-17(23)26)15-9-30-25(31-10-15)34-7-6-28-21(35)12-34/h2-5,8-11,13H,6-7,12H2,1H3,(H,28,35)(H,29,32)(H,36,37)
InChIKeyCBYHNKKEVXKENM-UHFFFAOYSA-N
MW521.94 g/mol
LogP3.69
Rot. Bonds6

About 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid

6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid (PubChem CID 126532002) has the molecular formula C25H21ClFN7O3 and a molecular weight of 521.94 g/mol. Its IUPAC name is 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid
PubChem CID126532002
Molecular FormulaC25H21ClFN7O3
Molecular Weight521.94 g/mol
Exact Mass521.14
IUPAC Name6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(C(=O)O)ccc1F
InChIInChI=1S/C25H21ClFN7O3/c1-13(22-18(27)3-5-20(33-22)24(36)37)32-23-16-8-14(2-4-19(16)29-11-17(23)26)15-9-30-25(31-10-15)34-7-6-28-21(35)12-34/h2-5,8-11,13H,6-7,12H2,1H3,(H,28,35)(H,29,32)(H,36,37)
InChIKeyCBYHNKKEVXKENM-UHFFFAOYSA-N
XLogP3.69
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.94
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid (CID 126532002) is 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid is CC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(C(=O)O)ccc1F.
What is the InChIKey of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid?
The InChIKey is CBYHNKKEVXKENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O3/c1-13(22-18(27)3-5-20(33-22)24(36)37)32-23-16-8-14(2-4-19(16)29-11-17(23)26)15-9-30-25(31-10-15)34-7-6-28-21(35)12-34/h2-5,8-11,13H,6-7,12H2,1H3,(H,28,35)(H,29,32)(H,36,37).
What are the key properties of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid?
6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid has a molecular weight of 521.94 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 126532002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).