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

C25H24F2N6O3S2 — CID 168867740

IUPACN-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1
InChIInChI=1S/C25H24F2N6O3S2/c1-2-38(34,35)32-25-31-22(16-3-5-17(26)6-4-16)23(37-25)20-9-10-28-24(30-20)29-18-7-8-21(19(27)15-18)33-11-13-36-14-12-33/h3-10,15H,2,11-14H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyXYALCGFFOKSDTM-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.89
Rot. Bonds8

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

N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide (PubChem CID 168867740) has the molecular formula C25H24F2N6O3S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide
PubChem CID168867740
Molecular FormulaC25H24F2N6O3S2
Molecular Weight558.64 g/mol
Exact Mass558.13
IUPAC NameN-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1
InChIInChI=1S/C25H24F2N6O3S2/c1-2-38(34,35)32-25-31-22(16-3-5-17(26)6-4-16)23(37-25)20-9-10-28-24(30-20)29-18-7-8-21(19(27)15-18)33-11-13-36-14-12-33/h3-10,15H,2,11-14H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyXYALCGFFOKSDTM-UHFFFAOYSA-N
XLogP4.89
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide?
The IUPAC name of N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide (CID 168867740) is N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide?
The canonical SMILES for N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1.
What is the InChIKey of N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide?
The InChIKey is XYALCGFFOKSDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3S2/c1-2-38(34,35)32-25-31-22(16-3-5-17(26)6-4-16)23(37-25)20-9-10-28-24(30-20)29-18-7-8-21(19(27)15-18)33-11-13-36-14-12-33/h3-10,15H,2,11-14H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide?
N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide has a molecular weight of 558.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 168867740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).