2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C32H25ClFN7O2S — CID 67005846

IUPAC2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cc(F)cc(N4CCOCC4)c3)n2)c1)c1ccccc1Cl
InChIInChI=1S/C32H25ClFN7O2S/c33-26-7-2-1-6-25(26)30(42)36-22-5-3-4-20(16-22)28-29(41-12-15-44-32(41)39-28)27-8-9-35-31(38-27)37-23-17-21(34)18-24(19-23)40-10-13-43-14-11-40/h1-9,12,15-19H,10-11,13-14H2,(H,36,42)(H,35,37,38)
InChIKeyZQNVGKUAJATUBB-UHFFFAOYSA-N
MW626.12 g/mol
LogP7.14
Rot. Bonds7

About 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67005846) has the molecular formula C32H25ClFN7O2S and a molecular weight of 626.12 g/mol. Its IUPAC name is 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID67005846
Molecular FormulaC32H25ClFN7O2S
Molecular Weight626.12 g/mol
Exact Mass625.15
IUPAC Name2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cc(F)cc(N4CCOCC4)c3)n2)c1)c1ccccc1Cl
InChIInChI=1S/C32H25ClFN7O2S/c33-26-7-2-1-6-25(26)30(42)36-22-5-3-4-20(16-22)28-29(41-12-15-44-32(41)39-28)27-8-9-35-31(38-27)37-23-17-21(34)18-24(19-23)40-10-13-43-14-11-40/h1-9,12,15-19H,10-11,13-14H2,(H,36,42)(H,35,37,38)
InChIKeyZQNVGKUAJATUBB-UHFFFAOYSA-N
XLogP7.14
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.12
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,6-difluoro-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 46886314
1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
CID 67005614
2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006303
2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67005935
N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide
CID 67005330
2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
CID 67006440
2,6-difluoro-N-[3-[5-[2-[3-fluoro-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 42634497
5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006486
(4-methoxyphenyl) N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]carbamate
CID 67006011
N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 46886311
N-(3-morpholin-4-ylphenyl)-4-[6-[3-[(E)-phenoxyiminomethyl]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 87234279
1-[3-[5-[2-[4-(4-acetylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-3-phenylurea
CID 67005795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67005846) is 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cc(F)cc(N4CCOCC4)c3)n2)c1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is ZQNVGKUAJATUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClFN7O2S/c33-26-7-2-1-6-25(26)30(42)36-22-5-3-4-20(16-22)28-29(41-12-15-44-32(41)39-28)27-8-9-35-31(38-27)37-23-17-21(34)18-24(19-23)40-10-13-43-14-11-40/h1-9,12,15-19H,10-11,13-14H2,(H,36,42)(H,35,37,38).
What are the key properties of 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 626.12 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[5-[2-(3-fluoro-5-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67005846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).