4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine

C23H29FN4O2S2 — CID 123990591

IUPAC4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCS(=O)(=O)C(CC)c1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C23H29FN4O2S2/c1-6-13-32(29,30)17(7-2)14-9-8-10-15(18(14)24)19-20(16-11-12-26-22(25)27-16)31-21(28-19)23(3,4)5/h8-12,17H,6-7,13H2,1-5H3,(H2,25,26,27)
InChIKeyUWKPNJAPSBCIID-UHFFFAOYSA-N
MW476.64 g/mol
LogP5.56
Rot. Bonds7

About 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine

4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 123990591) has the molecular formula C23H29FN4O2S2 and a molecular weight of 476.64 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID123990591
Molecular FormulaC23H29FN4O2S2
Molecular Weight476.64 g/mol
Exact Mass476.17
IUPAC Name4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCCCS(=O)(=O)C(CC)c1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C23H29FN4O2S2/c1-6-13-32(29,30)17(7-2)14-9-8-10-15(18(14)24)19-20(16-11-12-26-22(25)27-16)31-21(28-19)23(3,4)5/h8-12,17H,6-7,13H2,1-5H3,(H2,25,26,27)
InChIKeyUWKPNJAPSBCIID-UHFFFAOYSA-N
XLogP5.56
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 70652006
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide
CID 88894585
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-piperidin-4-ylpropan-2-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride
CID 178178745
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide
CID 166975832
6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid
CID 87274742
4-[2-(2-aminopropan-2-yl)-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 143891585
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 88894588
N-[3-[2-tert-butyl-5-[2-[[(3R)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570452
5-(2-aminopyrimidin-4-yl)-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-2-methyl-1,3-thiazole
CID 172569894
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
CID 172569923
N-[5-[5-(2-aminopyrimidin-4-yl)-2-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,3-thiazol-4-yl]-2,3,4-trideuterio-6-fluorophenyl]-3,4,5-trideuterio-2,6-difluorobenzenesulfonamide
CID 89414333
4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 134367040

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 123990591) is 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine is CCCS(=O)(=O)C(CC)c1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is UWKPNJAPSBCIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S2/c1-6-13-32(29,30)17(7-2)14-9-8-10-15(18(14)24)19-20(16-11-12-26-22(25)27-16)31-21(28-19)23(3,4)5/h8-12,17H,6-7,13H2,1-5H3,(H2,25,26,27).
What are the key properties of 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine?
4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 476.64 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-4-[2-fluoro-3-(1-propylsulfonylpropyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 123990591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).