(5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate

C22H21ClN6O4S — CID 22710090

IUPAC(5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate
SMILESO=C(Oc1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2)CC1
InChIInChI=1S/C22H21ClN6O4S/c23-20-2-1-17-14-29(15-18(17)11-20)34(31,32)28-9-7-27(8-10-28)22(30)33-21-25-12-19(13-26-21)16-3-5-24-6-4-16/h1-6,11-13H,7-10,14-15H2
InChIKeyVAFPLUIFKYUIGJ-UHFFFAOYSA-N
MW500.97 g/mol
LogP2.57
Rot. Bonds4

About (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate

(5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate (PubChem CID 22710090) has the molecular formula C22H21ClN6O4S and a molecular weight of 500.97 g/mol. Its IUPAC name is (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate
PubChem CID22710090
Molecular FormulaC22H21ClN6O4S
Molecular Weight500.97 g/mol
Exact Mass500.10
IUPAC Name(5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate
SMILESO=C(Oc1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2)CC1
InChIInChI=1S/C22H21ClN6O4S/c23-20-2-1-17-14-29(15-18(17)11-20)34(31,32)28-9-7-27(8-10-28)22(30)33-21-25-12-19(13-26-21)16-3-5-24-6-4-16/h1-6,11-13H,7-10,14-15H2
InChIKeyVAFPLUIFKYUIGJ-UHFFFAOYSA-N
XLogP2.57
TPSA108.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone
CID 22711059
methyl 2-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(2-methoxy-2-oxoethyl)-1-(5-pyridin-4-ylpyrimidin-2-yl)piperazin-2-yl]acetate
CID 139831565
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112844718
[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-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
[5-(4,4-dimethyl-2-oxopiperidin-1-yl)-2-pyridinyl] 6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11711329
tert-butyl 2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5-pyridin-4-ylbenzoate
CID 18628935
[4-[(5-chloro-3-hydroxy-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
CID 22710520
pyridin-3-yl 4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10717718
(2,4-dichlorophenyl) morpholine-4-carboxylate
CID 134989455
[4-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]piperazin-1-yl]-(5-pyridin-4-ylpyrazin-2-yl)methanone
CID 22710248

Frequently Asked Questions

What is the IUPAC name of (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate (CID 22710090) is (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate is O=C(Oc1ncc(-c2ccncc2)cn1)N1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2)CC1.
What is the InChIKey of (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is VAFPLUIFKYUIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4S/c23-20-2-1-17-14-29(15-18(17)11-20)34(31,32)28-9-7-27(8-10-28)22(30)33-21-25-12-19(13-26-21)16-3-5-24-6-4-16/h1-6,11-13H,7-10,14-15H2.
What are the key properties of (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate?
(5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 500.97 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyridin-4-ylpyrimidin-2-yl) 4-[(5-chloro-1,3-dihydroisoindol-2-yl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 22710090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).