4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane

C38H42N8S — CID 143219834

IUPAC4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane
SMILESC=C(Nc1ccc(N(C)C)cc1)N1CCC(Nc2nccc(-c3c(-c4ccc(-c5ccccc5)cc4)nc4sccn34)n2)CC1.CC
InChIInChI=1S/C36H36N8S.C2H6/c1-25(38-29-13-15-31(16-14-29)42(2)3)43-21-18-30(19-22-43)39-35-37-20-17-32(40-35)34-33(41-36-44(34)23-24-45-36)28-11-9-27(10-12-28)26-7-5-4-6-8-26;1-2/h4-17,20,23-24,30,38H,1,18-19,21-22H2,2-3H3,(H,37,39,40);1-2H3
InChIKeyOOEJXRDQWVRLNQ-UHFFFAOYSA-N
MW642.88 g/mol
LogP8.74
Rot. Bonds9

About 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane

4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane (PubChem CID 143219834) has the molecular formula C38H42N8S and a molecular weight of 642.88 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane
PubChem CID143219834
Molecular FormulaC38H42N8S
Molecular Weight642.88 g/mol
Exact Mass642.33
IUPAC Name4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane
SMILESC=C(Nc1ccc(N(C)C)cc1)N1CCC(Nc2nccc(-c3c(-c4ccc(-c5ccccc5)cc4)nc4sccn34)n2)CC1.CC
InChIInChI=1S/C36H36N8S.C2H6/c1-25(38-29-13-15-31(16-14-29)42(2)3)43-21-18-30(19-22-43)39-35-37-20-17-32(40-35)34-33(41-36-44(34)23-24-45-36)28-11-9-27(10-12-28)26-7-5-4-6-8-26;1-2/h4-17,20,23-24,30,38H,1,18-19,21-22H2,2-3H3,(H,37,39,40);1-2H3
InChIKeyOOEJXRDQWVRLNQ-UHFFFAOYSA-N
XLogP8.74
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.88
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane with MolForge

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Related Compounds

N-[3-(5-{2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl}imidazo[2,1-B][1,3]thiazol-6-Yl)phenyl]-2-Phenylacetamide
CID 46886319
4-[6-(4-Fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 44579300
N-(3-(5-(2-(4-(4-ethylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2,6-difluorobenzamide
CID 46886321
4-[2-[(Dimethylamino)methyl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 44579299
6-(4-Fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-ylimidazo[2,1-b][1,3]thiazole
CID 44579351
4-[2-(6-Phenylimidazo[2,1-b][1,3]thiazol-5-yl)vinyl]-2-pyrimidinamine
CID 5916724
2-cyclohexyl-N-(3-(5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)acetamide
CID 46886315
1-(3-(5-(2-(4-Morpholinophenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-3-phenylurea
CID 46886317
N-(3-(5-(2-(4-(4-ethylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2-phenylacetamide
CID 46886325
4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 57433668
6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]pyrido[3,2-d]pyrimidin-4-amine
CID 68310823
4-methyl-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607155

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane (CID 143219834) is 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane is C=C(Nc1ccc(N(C)C)cc1)N1CCC(Nc2nccc(-c3c(-c4ccc(-c5ccccc5)cc4)nc4sccn34)n2)CC1.CC.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane?
The InChIKey is OOEJXRDQWVRLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8S.C2H6/c1-25(38-29-13-15-31(16-14-29)42(2)3)43-21-18-30(19-22-43)39-35-37-20-17-32(40-35)34-33(41-36-44(34)23-24-45-36)28-11-9-27(10-12-28)26-7-5-4-6-8-26;1-2/h4-17,20,23-24,30,38H,1,18-19,21-22H2,2-3H3,(H,37,39,40);1-2H3.
What are the key properties of 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane?
4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane has a molecular weight of 642.88 g/mol, XLogP of 8.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[1-[4-[[4-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethenyl]benzene-1,4-diamine;ethane is sourced from PubChem (CID 143219834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).