4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine

C27H28N6S — CID 118341947

IUPAC4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine
SMILESNc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(C5CCCCC5)cc4)n2)CCS3)c1
InChIInChI=1S/C27H28N6S/c28-21-8-4-7-20(17-21)24-25(33-15-16-34-27(33)32-24)23-13-14-29-26(31-23)30-22-11-9-19(10-12-22)18-5-2-1-3-6-18/h4,7-14,17-18H,1-3,5-6,15-16,28H2,(H,29,30,31)
InChIKeyIRWAKIYBFOKIKQ-UHFFFAOYSA-N
MW468.63 g/mol
LogP6.49
Rot. Bonds5

About 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine

4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine (PubChem CID 118341947) has the molecular formula C27H28N6S and a molecular weight of 468.63 g/mol. Its IUPAC name is 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine
PubChem CID118341947
Molecular FormulaC27H28N6S
Molecular Weight468.63 g/mol
Exact Mass468.21
IUPAC Name4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine
SMILESNc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(C5CCCCC5)cc4)n2)CCS3)c1
InChIInChI=1S/C27H28N6S/c28-21-8-4-7-20(17-21)24-25(33-15-16-34-27(33)32-24)23-13-14-29-26(31-23)30-22-11-9-19(10-12-22)18-5-2-1-3-6-18/h4,7-14,17-18H,1-3,5-6,15-16,28H2,(H,29,30,31)
InChIKeyIRWAKIYBFOKIKQ-UHFFFAOYSA-N
XLogP6.49
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-[2-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 118341859
N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 118341949
N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide
CID 118341938
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
3-[5-[2-[2-(phenoxymethyl)morpholin-4-yl]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]aniline
CID 118341924
(2R)-3-[(3R)-3-[[4-[6-(3-hydroxyphenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol
CID 71159642
N-[3-[5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 118341845
N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 118341913
3-(4-cyclohexylphenyl)aniline
CID 55198652
2-amino-N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
CID 67161259
2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67161609
N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
CID 67161224

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine (CID 118341947) is 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine is Nc1cccc(-c2nc3n(c2-c2ccnc(Nc4ccc(C5CCCCC5)cc4)n2)CCS3)c1.
What is the InChIKey of 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine?
The InChIKey is IRWAKIYBFOKIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6S/c28-21-8-4-7-20(17-21)24-25(33-15-16-34-27(33)32-24)23-13-14-29-26(31-23)30-22-11-9-19(10-12-22)18-5-2-1-3-6-18/h4,7-14,17-18H,1-3,5-6,15-16,28H2,(H,29,30,31).
What are the key properties of 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine?
4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine has a molecular weight of 468.63 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-aminophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-N-(4-cyclohexylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 118341947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).