2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol

C31H37FN8OS2 — CID 88911181

IUPAC2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol
SMILESCOc1cccc(-c2nc(N3CCN(C)CC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCS)CC4)c(F)c3)n2)c1
InChIInChI=1S/C31H37FN8OS2/c1-37-10-14-40(15-11-37)31-36-28(22-4-3-5-24(20-22)41-2)29(43-31)26-8-9-33-30(35-26)34-23-6-7-27(25(32)21-23)39-16-12-38(13-17-39)18-19-42/h3-9,20-21,42H,10-19H2,1-2H3,(H,33,34,35)
InChIKeyNXIBWGSQTKYMHT-UHFFFAOYSA-N
MW620.82 g/mol
LogP4.96
Rot. Bonds9

About 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol

2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol (PubChem CID 88911181) has the molecular formula C31H37FN8OS2 and a molecular weight of 620.82 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol
PubChem CID88911181
Molecular FormulaC31H37FN8OS2
Molecular Weight620.82 g/mol
Exact Mass620.25
IUPAC Name2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol
SMILESCOc1cccc(-c2nc(N3CCN(C)CC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCS)CC4)c(F)c3)n2)c1
InChIInChI=1S/C31H37FN8OS2/c1-37-10-14-40(15-11-37)31-36-28(22-4-3-5-24(20-22)41-2)29(43-31)26-8-9-33-30(35-26)34-23-6-7-27(25(32)21-23)39-16-12-38(13-17-39)18-19-42/h3-9,20-21,42H,10-19H2,1-2H3,(H,33,34,35)
InChIKeyNXIBWGSQTKYMHT-UHFFFAOYSA-N
XLogP4.96
TPSA72.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol?
The IUPAC name of 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol (CID 88911181) is 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol.
What is the SMILES notation for 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol?
The canonical SMILES for 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol is COc1cccc(-c2nc(N3CCN(C)CC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCS)CC4)c(F)c3)n2)c1.
What is the InChIKey of 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol?
The InChIKey is NXIBWGSQTKYMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8OS2/c1-37-10-14-40(15-11-37)31-36-28(22-4-3-5-24(20-22)41-2)29(43-31)26-8-9-33-30(35-26)34-23-6-7-27(25(32)21-23)39-16-12-38(13-17-39)18-19-42/h3-9,20-21,42H,10-19H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol?
2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol has a molecular weight of 620.82 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-[[4-[4-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanethiol is sourced from PubChem (CID 88911181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).