1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H22F3N7O2S — CID 56649566

IUPAC1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C26H22F3N7O2S/c1-38-19-7-2-4-16(14-19)21-22(36-12-13-39-25(36)35-21)20-8-9-30-23(34-20)31-10-11-32-24(37)33-18-6-3-5-17(15-18)26(27,28)29/h2-9,12-15H,10-11H2,1H3,(H,30,31,34)(H2,32,33,37)
InChIKeyYVHIIJAEZHQWKT-UHFFFAOYSA-N
MW553.57 g/mol
LogP5.78
Rot. Bonds8

About 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 56649566) has the molecular formula C26H22F3N7O2S and a molecular weight of 553.57 g/mol. Its IUPAC name is 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID56649566
Molecular FormulaC26H22F3N7O2S
Molecular Weight553.57 g/mol
Exact Mass553.15
IUPAC Name1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C26H22F3N7O2S/c1-38-19-7-2-4-16(14-19)21-22(36-12-13-39-25(36)35-21)20-8-9-30-23(34-20)31-10-11-32-24(37)33-18-6-3-5-17(15-18)26(27,28)29/h2-9,12-15H,10-11H2,1H3,(H,30,31,34)(H2,32,33,37)
InChIKeyYVHIIJAEZHQWKT-UHFFFAOYSA-N
XLogP5.78
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 56649566) is 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YVHIIJAEZHQWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2S/c1-38-19-7-2-4-16(14-19)21-22(36-12-13-39-25(36)35-21)20-8-9-30-23(34-20)31-10-11-32-24(37)33-18-6-3-5-17(15-18)26(27,28)29/h2-9,12-15H,10-11H2,1H3,(H,30,31,34)(H2,32,33,37).
What are the key properties of 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 553.57 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56649566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).