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

C25H24FN7OS — CID 155521919

IUPACN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIInChI=1S/C25H24FN7OS/c1-16(34)29-25-32-22(17-2-4-18(26)5-3-17)23(35-25)21-10-11-28-24(31-21)30-19-6-8-20(9-7-19)33-14-12-27-13-15-33/h2-11,27H,12-15H2,1H3,(H,28,30,31)(H,29,32,34)
InChIKeyXZWVSTWGJUAENP-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.52
Rot. Bonds6

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

N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 155521919) has the molecular formula C25H24FN7OS and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID155521919
Molecular FormulaC25H24FN7OS
Molecular Weight489.58 g/mol
Exact Mass489.17
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIInChI=1S/C25H24FN7OS/c1-16(34)29-25-32-22(17-2-4-18(26)5-3-17)23(35-25)21-10-11-28-24(31-21)30-19-6-8-20(9-7-19)33-14-12-27-13-15-33/h2-11,27H,12-15H2,1H3,(H,28,30,31)(H,29,32,34)
InChIKeyXZWVSTWGJUAENP-UHFFFAOYSA-N
XLogP4.52
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]acetamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide (CID 155521919) is N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide is CC(=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]acetamide?
The InChIKey is XZWVSTWGJUAENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7OS/c1-16(34)29-25-32-22(17-2-4-18(26)5-3-17)23(35-25)21-10-11-28-24(31-21)30-19-6-8-20(9-7-19)33-14-12-27-13-15-33/h2-11,27H,12-15H2,1H3,(H,28,30,31)(H,29,32,34).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide?
N-[4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 489.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]acetamide is sourced from PubChem (CID 155521919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).