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

C34H32N8O2S — CID 67005852

IUPACN-[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
SMILESCN(C)CCNC(=O)c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
InChIInChI=1S/C34H32N8O2S/c1-41(2)17-16-35-32(44)25-11-7-13-27(22-25)38-33-36-15-14-28(39-33)31-30(40-34-42(31)18-19-45-34)24-10-6-12-26(21-24)37-29(43)20-23-8-4-3-5-9-23/h3-15,18-19,21-22H,16-17,20H2,1-2H3,(H,35,44)(H,37,43)(H,36,38,39)
InChIKeySLEOMHXPZLDULY-UHFFFAOYSA-N
MW616.75 g/mol
LogP5.74
Rot. Bonds11

About 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

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 (PubChem CID 67005852) has the molecular formula C34H32N8O2S and a molecular weight of 616.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID67005852
Molecular FormulaC34H32N8O2S
Molecular Weight616.75 g/mol
Exact Mass616.24
IUPAC NameN-[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
SMILESCN(C)CCNC(=O)c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
InChIInChI=1S/C34H32N8O2S/c1-41(2)17-16-35-32(44)25-11-7-13-27(22-25)38-33-36-15-14-28(39-33)31-30(40-34-42(31)18-19-45-34)24-10-6-12-26(21-24)37-29(43)20-23-8-4-3-5-9-23/h3-15,18-19,21-22H,16-17,20H2,1-2H3,(H,35,44)(H,37,43)(H,36,38,39)
InChIKeySLEOMHXPZLDULY-UHFFFAOYSA-N
XLogP5.74
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-[3-[5-[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 67005932
2-phenyl-N-[3-[5-[2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
CID 67005669
N-[3-[5-[2-[3-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 67005778
N-[3-[3-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67162707
N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide
CID 67161490
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
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
N-[5-[2-[3-[(dimethylamino)methyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-difluorobenzamide
CID 91528938
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
1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 67161459

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCNC(=O)c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1.
What is the InChIKey of 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?
The InChIKey is SLEOMHXPZLDULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O2S/c1-41(2)17-16-35-32(44)25-11-7-13-27(22-25)38-33-36-15-14-28(39-33)31-30(40-34-42(31)18-19-45-34)24-10-6-12-26(21-24)37-29(43)20-23-8-4-3-5-9-23/h3-15,18-19,21-22H,16-17,20H2,1-2H3,(H,35,44)(H,37,43)(H,36,38,39).
What are the key properties of 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?
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 has a molecular weight of 616.75 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67005852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).