N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide

C26H27FN6O4S2 — CID 168867746

IUPACN-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)s1
InChIInChI=1S/C26H27FN6O4S2/c1-3-39(34,35)32-26-31-23(17-4-6-18(27)7-5-17)24(38-26)21-10-11-28-25(30-21)29-20-9-8-19(16-22(20)36-2)33-12-14-37-15-13-33/h4-11,16H,3,12-15H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyVXJZBNQNFHAPSW-UHFFFAOYSA-N
MW570.67 g/mol
LogP4.76
Rot. Bonds9

About N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide

N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (PubChem CID 168867746) has the molecular formula C26H27FN6O4S2 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
PubChem CID168867746
Molecular FormulaC26H27FN6O4S2
Molecular Weight570.67 g/mol
Exact Mass570.15
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)s1
InChIInChI=1S/C26H27FN6O4S2/c1-3-39(34,35)32-26-31-23(17-4-6-18(27)7-5-17)24(38-26)21-10-11-28-25(30-21)29-20-9-8-19(16-22(20)36-2)33-12-14-37-15-13-33/h4-11,16H,3,12-15H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyVXJZBNQNFHAPSW-UHFFFAOYSA-N
XLogP4.76
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-chloro-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145949636
4-[[4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145966577
4-[[4-(2-fluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145973930
4-[[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145973951
4-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145976565
US11279703, Table 6.364
CID 147198696
4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134134683
N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867721
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 168867724
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867725
N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867741
N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867748

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (CID 168867746) is N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)s1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The InChIKey is VXJZBNQNFHAPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4S2/c1-3-39(34,35)32-26-31-23(17-4-6-18(27)7-5-17)24(38-26)21-10-11-28-25(30-21)29-20-9-8-19(16-22(20)36-2)33-12-14-37-15-13-33/h4-11,16H,3,12-15H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide has a molecular weight of 570.67 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 168867746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).