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

C25H25FN6O3S2 — CID 168867726

IUPACN-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIInChI=1S/C25H25FN6O3S2/c1-2-37(33,34)31-25-30-22(17-3-5-18(26)6-4-17)23(36-25)21-11-12-27-24(29-21)28-19-7-9-20(10-8-19)32-13-15-35-16-14-32/h3-12H,2,13-16H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyBJJSKBJYZOXJHS-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.75
Rot. Bonds8

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

N-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (PubChem CID 168867726) has the molecular formula C25H25FN6O3S2 and a molecular weight of 540.65 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
PubChem CID168867726
Molecular FormulaC25H25FN6O3S2
Molecular Weight540.65 g/mol
Exact Mass540.14
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIInChI=1S/C25H25FN6O3S2/c1-2-37(33,34)31-25-30-22(17-3-5-18(26)6-4-17)23(36-25)21-11-12-27-24(29-21)28-19-7-9-20(10-8-19)32-13-15-35-16-14-32/h3-12H,2,13-16H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyBJJSKBJYZOXJHS-UHFFFAOYSA-N
XLogP4.75
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.75
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-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (CID 168867726) is N-[4-(4-fluorophenyl)-5-[2-(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-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-(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)cc3)n2)s1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The InChIKey is BJJSKBJYZOXJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S2/c1-2-37(33,34)31-25-30-22(17-3-5-18(26)6-4-17)23(36-25)21-11-12-27-24(29-21)28-19-7-9-20(10-8-19)32-13-15-35-16-14-32/h3-12H,2,13-16H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide has a molecular weight of 540.65 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 168867726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).