1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone

C25H23ClN6O4S — CID 22709523

IUPAC1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone
SMILESCC(=O)n1c(S(=O)(=O)N2CCN(C(=O)c3ncc(-c4ccnc(C)c4)cn3)CC2)cc2cc(Cl)ccc21
InChIInChI=1S/C25H23ClN6O4S/c1-16-11-18(5-6-27-16)20-14-28-24(29-15-20)25(34)30-7-9-31(10-8-30)37(35,36)23-13-19-12-21(26)3-4-22(19)32(23)17(2)33/h3-6,11-15H,7-10H2,1-2H3
InChIKeyHXGLDKHNKSRYRF-UHFFFAOYSA-N
MW539.02 g/mol
LogP3.26
Rot. Bonds4

About 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone

1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone (PubChem CID 22709523) has the molecular formula C25H23ClN6O4S and a molecular weight of 539.02 g/mol. Its IUPAC name is 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone
PubChem CID22709523
Molecular FormulaC25H23ClN6O4S
Molecular Weight539.02 g/mol
Exact Mass538.12
IUPAC Name1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone
SMILESCC(=O)n1c(S(=O)(=O)N2CCN(C(=O)c3ncc(-c4ccnc(C)c4)cn3)CC2)cc2cc(Cl)ccc21
InChIInChI=1S/C25H23ClN6O4S/c1-16-11-18(5-6-27-16)20-14-28-24(29-15-20)25(34)30-7-9-31(10-8-30)37(35,36)23-13-19-12-21(26)3-4-22(19)32(23)17(2)33/h3-6,11-15H,7-10H2,1-2H3
InChIKeyHXGLDKHNKSRYRF-UHFFFAOYSA-N
XLogP3.26
TPSA118.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.02
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]methanone
CID 22710525
1-[5-chloro-2-[4-[4-(2-methyl-4-pyridinyl)benzoyl]piperazin-1-yl]indol-1-yl]ethanone
CID 22710742
[4-(5-chloro-1-ethylindol-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
CID 22710942
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[5-(3-fluoro-4-pyridinyl)pyrimidin-2-yl]methanone
CID 22709919
[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone
CID 22711059
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 38170782
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 112773721
(5-bromopyrimidin-2-yl)-[4-(5-chloroisoindol-2-yl)sulfonylpiperazin-1-yl]methanone
CID 22710560
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide
CID 22709515
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9496675
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 27677013
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone
CID 139898155

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone?
The IUPAC name of 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone (CID 22709523) is 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone is CC(=O)n1c(S(=O)(=O)N2CCN(C(=O)c3ncc(-c4ccnc(C)c4)cn3)CC2)cc2cc(Cl)ccc21.
What is the InChIKey of 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone?
The InChIKey is HXGLDKHNKSRYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O4S/c1-16-11-18(5-6-27-16)20-14-28-24(29-15-20)25(34)30-7-9-31(10-8-30)37(35,36)23-13-19-12-21(26)3-4-22(19)32(23)17(2)33/h3-6,11-15H,7-10H2,1-2H3.
What are the key properties of 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone?
1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone has a molecular weight of 539.02 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[4-[5-(2-methyl-4-pyridinyl)pyrimidine-2-carbonyl]piperazin-1-yl]sulfonylindol-1-yl]ethanone is sourced from PubChem (CID 22709523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).