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

C28H31FN8O2S2 — CID 155546706

IUPACN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide
SMILESO=S(=O)(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1)C1CCNCC1
InChIInChI=1S/C28H31FN8O2S2/c29-20-3-1-19(2-4-20)25-26(40-28(35-25)36-41(38,39)23-9-12-30-13-10-23)24-11-14-32-27(34-24)33-21-5-7-22(8-6-21)37-17-15-31-16-18-37/h1-8,11,14,23,30-31H,9-10,12-13,15-18H2,(H,35,36)(H,32,33,34)
InChIKeyHEMUWJWCGDQEFM-UHFFFAOYSA-N
MW594.74 g/mol
LogP4.05
Rot. Bonds8

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

N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide (PubChem CID 155546706) has the molecular formula C28H31FN8O2S2 and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide
PubChem CID155546706
Molecular FormulaC28H31FN8O2S2
Molecular Weight594.74 g/mol
Exact Mass594.20
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide
SMILESO=S(=O)(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1)C1CCNCC1
InChIInChI=1S/C28H31FN8O2S2/c29-20-3-1-19(2-4-20)25-26(40-28(35-25)36-41(38,39)23-9-12-30-13-10-23)24-11-14-32-27(34-24)33-21-5-7-22(8-6-21)37-17-15-31-16-18-37/h1-8,11,14,23,30-31H,9-10,12-13,15-18H2,(H,35,36)(H,32,33,34)
InChIKeyHEMUWJWCGDQEFM-UHFFFAOYSA-N
XLogP4.05
TPSA124.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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]piperidine-4-sulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide (CID 155546706) is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-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]piperidine-4-sulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide is O=S(=O)(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1)C1CCNCC1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide?
The InChIKey is HEMUWJWCGDQEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2S2/c29-20-3-1-19(2-4-20)25-26(40-28(35-25)36-41(38,39)23-9-12-30-13-10-23)24-11-14-32-27(34-24)33-21-5-7-22(8-6-21)37-17-15-31-16-18-37/h1-8,11,14,23,30-31H,9-10,12-13,15-18H2,(H,35,36)(H,32,33,34).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide?
N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-4-sulfonamide has a molecular weight of 594.74 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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]piperidine-4-sulfonamide is sourced from PubChem (CID 155546706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).