N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide

C25H21F2N7OS — CID 91528938

IUPACN-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide
SMILESCN(C)Cc1cccc(Nc2nccc(-c3c(NC(=O)c4c(F)cccc4F)nc4sccn34)n2)c1
InChIInChI=1S/C25H21F2N7OS/c1-33(2)14-15-5-3-6-16(13-15)29-24-28-10-9-19(30-24)21-22(32-25-34(21)11-12-36-25)31-23(35)20-17(26)7-4-8-18(20)27/h3-13H,14H2,1-2H3,(H,31,35)(H,28,29,30)
InChIKeyCIYYJZYNDCMXCT-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.19
Rot. Bonds7

About N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide

N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide (PubChem CID 91528938) has the molecular formula C25H21F2N7OS and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide
PubChem CID91528938
Molecular FormulaC25H21F2N7OS
Molecular Weight505.55 g/mol
Exact Mass505.15
IUPAC NameN-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide
SMILESCN(C)Cc1cccc(Nc2nccc(-c3c(NC(=O)c4c(F)cccc4F)nc4sccn34)n2)c1
InChIInChI=1S/C25H21F2N7OS/c1-33(2)14-15-5-3-6-16(13-15)29-24-28-10-9-19(30-24)21-22(32-25-34(21)11-12-36-25)31-23(35)20-17(26)7-4-8-18(20)27/h3-13H,14H2,1-2H3,(H,31,35)(H,28,29,30)
InChIKeyCIYYJZYNDCMXCT-UHFFFAOYSA-N
XLogP5.19
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 67160733
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
N-[2-(dimethylamino)ethyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 67005852
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
N-[3-[3-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67162707
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
N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 42634166
N-[3-[5-(2-anilinopyrimidin-4-yl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 46886311
2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67162560
4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(3-methylphenyl)pyrimidin-2-amine
CID 58824460
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-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine
CID 154461521

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide (CID 91528938) is N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide is CN(C)Cc1cccc(Nc2nccc(-c3c(NC(=O)c4c(F)cccc4F)nc4sccn34)n2)c1.
What is the InChIKey of N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide?
The InChIKey is CIYYJZYNDCMXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7OS/c1-33(2)14-15-5-3-6-16(13-15)29-24-28-10-9-19(30-24)21-22(32-25-34(21)11-12-36-25)31-23(35)20-17(26)7-4-8-18(20)27/h3-13H,14H2,1-2H3,(H,31,35)(H,28,29,30).
What are the key properties of N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide?
N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide has a molecular weight of 505.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 91528938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).