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

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

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Related Compounds

2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
CID 126530757
5-chloro-N-[4-(5-fluoroquinazolin-4-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]pyridine-2-carboxamide
CID 117903015
5-(3-Chloro-4-fluoroanilino)-3-[2-(dimethylamino)ethylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664063
5-(3-Chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664093
5-(3-Chloro-4-fluoroanilino)-3-(pyridin-3-ylmethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664164
5-(3-Chloro-4-fluoroanilino)-3-(pyridin-2-ylmethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664175
US9738655, Example 129
CID 121348962
US10023557, Example 93
CID 118665155
US10023557, Example 94
CID 118665190
US10023557, Example 97
CID 118665282
US10023557, Example 96
CID 118665320
4-[[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoic acid
CID 118916131

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).