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]ethanesulfinate

C31H36FN8O3S2- — CID 71025052

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]ethanesulfinate
SMILESCOc1cccc(-c2nc(N3CCN(C)CC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCS(=O)[O-])CC4)c(F)c3)n2)c1
InChIInChI=1S/C31H37FN8O3S2/c1-37-10-14-40(15-11-37)31-36-28(22-4-3-5-24(20-22)43-2)29(44-31)26-8-9-33-30(35-26)34-23-6-7-27(25(32)21-23)39-16-12-38(13-17-39)18-19-45(41)42/h3-9,20-21H,10-19H2,1-2H3,(H,41,42)(H,33,34,35)/p-1
InChIKeyWCNGICLLCYEHRB-UHFFFAOYSA-M
MW651.81 g/mol
LogP3.91
Rot. Bonds10

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]ethanesulfinate

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]ethanesulfinate (PubChem CID 71025052) has the molecular formula C31H36FN8O3S2- and a molecular weight of 651.81 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]ethanesulfinate.

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]ethanesulfinate
PubChem CID71025052
Molecular FormulaC31H36FN8O3S2-
Molecular Weight651.81 g/mol
Exact Mass651.23
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]ethanesulfinate
SMILESCOc1cccc(-c2nc(N3CCN(C)CC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCS(=O)[O-])CC4)c(F)c3)n2)c1
InChIInChI=1S/C31H37FN8O3S2/c1-37-10-14-40(15-11-37)31-36-28(22-4-3-5-24(20-22)43-2)29(44-31)26-8-9-33-30(35-26)34-23-6-7-27(25(32)21-23)39-16-12-38(13-17-39)18-19-45(41)42/h3-9,20-21H,10-19H2,1-2H3,(H,41,42)(H,33,34,35)/p-1
InChIKeyWCNGICLLCYEHRB-UHFFFAOYSA-M
XLogP3.91
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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]ethanesulfinate?
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]ethanesulfinate (CID 71025052) 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]ethanesulfinate.
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]ethanesulfinate?
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]ethanesulfinate is COc1cccc(-c2nc(N3CCN(C)CC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCS(=O)[O-])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]ethanesulfinate?
The InChIKey is WCNGICLLCYEHRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37FN8O3S2/c1-37-10-14-40(15-11-37)31-36-28(22-4-3-5-24(20-22)43-2)29(44-31)26-8-9-33-30(35-26)34-23-6-7-27(25(32)21-23)39-16-12-38(13-17-39)18-19-45(41)42/h3-9,20-21H,10-19H2,1-2H3,(H,41,42)(H,33,34,35)/p-1.
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]ethanesulfinate?
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]ethanesulfinate has a molecular weight of 651.81 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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]ethanesulfinate is sourced from PubChem (CID 71025052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).