4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one

C21H21ClN8O3S — CID 67281457

IUPAC4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one
SMILESCC(Nc1nc(S(C)(=O)=O)nc2ccnn12)c1cc2cccc(Cl)c2nc1N1CCNC(=O)C1
InChIInChI=1S/C21H21ClN8O3S/c1-12(25-20-28-21(34(2,32)33)26-16-6-7-24-30(16)20)14-10-13-4-3-5-15(22)18(13)27-19(14)29-9-8-23-17(31)11-29/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,31)(H,25,26,28)
InChIKeyXZPAFAIXGWSACQ-UHFFFAOYSA-N
MW500.97 g/mol
LogP1.84
Rot. Bonds5

About 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one

4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one (PubChem CID 67281457) has the molecular formula C21H21ClN8O3S and a molecular weight of 500.97 g/mol. Its IUPAC name is 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one
PubChem CID67281457
Molecular FormulaC21H21ClN8O3S
Molecular Weight500.97 g/mol
Exact Mass500.11
IUPAC Name4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one
SMILESCC(Nc1nc(S(C)(=O)=O)nc2ccnn12)c1cc2cccc(Cl)c2nc1N1CCNC(=O)C1
InChIInChI=1S/C21H21ClN8O3S/c1-12(25-20-28-21(34(2,32)33)26-16-6-7-24-30(16)20)14-10-13-4-3-5-15(22)18(13)27-19(14)29-9-8-23-17(31)11-29/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,31)(H,25,26,28)
InChIKeyXZPAFAIXGWSACQ-UHFFFAOYSA-N
XLogP1.84
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one?
The IUPAC name of 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one (CID 67281457) is 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one is CC(Nc1nc(S(C)(=O)=O)nc2ccnn12)c1cc2cccc(Cl)c2nc1N1CCNC(=O)C1.
What is the InChIKey of 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one?
The InChIKey is XZPAFAIXGWSACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O3S/c1-12(25-20-28-21(34(2,32)33)26-16-6-7-24-30(16)20)14-10-13-4-3-5-15(22)18(13)27-19(14)29-9-8-23-17(31)11-29/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,31)(H,25,26,28).
What are the key properties of 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one?
4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one has a molecular weight of 500.97 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-3-[1-[(2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]ethyl]quinolin-2-yl]piperazin-2-one is sourced from PubChem (CID 67281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).