4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine

C21H22Cl2N4O2S2 — CID 123540011

IUPAC4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1cc(Cl)cc(-c2nc(C3CC3)sc2-c2ccnc(NC)n2)c1Cl
InChIInChI=1S/C21H22Cl2N4O2S2/c1-3-8-31(28,29)11-13-9-14(22)10-15(17(13)23)18-19(30-20(27-18)12-4-5-12)16-6-7-25-21(24-2)26-16/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,24,25,26)
InChIKeyWOYOJEIVGFUALS-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.82
Rot. Bonds8

About 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine

4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine (PubChem CID 123540011) has the molecular formula C21H22Cl2N4O2S2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
PubChem CID123540011
Molecular FormulaC21H22Cl2N4O2S2
Molecular Weight497.47 g/mol
Exact Mass496.06
IUPAC Name4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1cc(Cl)cc(-c2nc(C3CC3)sc2-c2ccnc(NC)n2)c1Cl
InChIInChI=1S/C21H22Cl2N4O2S2/c1-3-8-31(28,29)11-13-9-14(22)10-15(17(13)23)18-19(30-20(27-18)12-4-5-12)16-6-7-25-21(24-2)26-16/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,24,25,26)
InChIKeyWOYOJEIVGFUALS-UHFFFAOYSA-N
XLogP5.82
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[[4-[4-[2-chloro-5-fluoro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-N-propan-2-ylcarbamate
CID 67996699
N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide
CID 176827199
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945477
N-cyclopropyl-4-[4-(2,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 142732900
4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine
CID 142732897
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
CID 143376446
5-(2-chloropyrimidin-4-yl)-2-cyclohexyl-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazole
CID 58345931
N-[2-chloro-3-(2-cyclopropyl-5-pyrimidin-4-yl-1,3-thiazol-4-yl)-5-fluorophenyl]methanesulfonamide
CID 141321198
N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 67193324
N-[3-[5-(2-aminopyrimidin-4-yl)-2-cyclopropyl-1,3-oxazol-4-yl]-2,5-dichlorophenyl]propane-1-sulfonamide
CID 67996449
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 163607669
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867723

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine (CID 123540011) is 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine is CCCS(=O)(=O)Cc1cc(Cl)cc(-c2nc(C3CC3)sc2-c2ccnc(NC)n2)c1Cl.
What is the InChIKey of 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?
The InChIKey is WOYOJEIVGFUALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S2/c1-3-8-31(28,29)11-13-9-14(22)10-15(17(13)23)18-19(30-20(27-18)12-4-5-12)16-6-7-25-21(24-2)26-16/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?
4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine has a molecular weight of 497.47 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-4-[2,5-dichloro-3-(propylsulfonylmethyl)phenyl]-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 123540011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).