N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide

C26H28FN7O2S2 — CID 155527979

IUPACN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIInChI=1S/C26H28FN7O2S2/c1-2-17-38(35,36)33-26-32-23(18-3-5-19(27)6-4-18)24(37-26)22-11-12-29-25(31-22)30-20-7-9-21(10-8-20)34-15-13-28-14-16-34/h3-12,28H,2,13-17H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyOYMXIUNKJIWRKO-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.71
Rot. Bonds9

About N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide

N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide (PubChem CID 155527979) has the molecular formula C26H28FN7O2S2 and a molecular weight of 553.69 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide
PubChem CID155527979
Molecular FormulaC26H28FN7O2S2
Molecular Weight553.69 g/mol
Exact Mass553.17
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIInChI=1S/C26H28FN7O2S2/c1-2-17-38(35,36)33-26-32-23(18-3-5-19(27)6-4-18)24(37-26)22-11-12-29-25(31-22)30-20-7-9-21(10-8-20)34-15-13-28-14-16-34/h3-12,28H,2,13-17H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyOYMXIUNKJIWRKO-UHFFFAOYSA-N
XLogP4.71
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.71
H-Bond Donors ≤ 53
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-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide (CID 155527979) is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide?
The InChIKey is OYMXIUNKJIWRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2S2/c1-2-17-38(35,36)33-26-32-23(18-3-5-19(27)6-4-18)24(37-26)22-11-12-29-25(31-22)30-20-7-9-21(10-8-20)34-15-13-28-14-16-34/h3-12,28H,2,13-17H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide?
N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide has a molecular weight of 553.69 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 155527979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).