2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide

C28H34FN7O2S — CID 90420113

IUPAC2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCCc1nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1
InChIInChI=1S/C28H34FN7O2S/c1-5-22-27(33(4)28-31-26(23(18-37)39-28)19-6-8-20(29)9-7-19)36-16-21(10-11-24(36)30-22)35-14-12-34(13-15-35)17-25(38)32(2)3/h6-11,16,37H,5,12-15,17-18H2,1-4H3
InChIKeyNIRYRKWSLNFJEF-UHFFFAOYSA-N
MW551.69 g/mol
LogP3.63
Rot. Bonds8

About 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 90420113) has the molecular formula C28H34FN7O2S and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID90420113
Molecular FormulaC28H34FN7O2S
Molecular Weight551.69 g/mol
Exact Mass551.25
IUPAC Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCCc1nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1
InChIInChI=1S/C28H34FN7O2S/c1-5-22-27(33(4)28-31-26(23(18-37)39-28)19-6-8-20(29)9-7-19)36-16-21(10-11-24(36)30-22)35-14-12-34(13-15-35)17-25(38)32(2)3/h6-11,16,37H,5,12-15,17-18H2,1-4H3
InChIKeyNIRYRKWSLNFJEF-UHFFFAOYSA-N
XLogP3.63
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

Ziritaxestat
CID 90420193
US9670204, 12 2-((2-ethyl-8-fluoro-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 78427770
(3-{8-[(2-Aminoethyl)amino]-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl}phenyl)methanol
CID 25093439
US9670204, 110 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-(3-hydroxyazetidin-1-yl)ethanone
CID 78426574
US9670204, 180 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)ethanol
CID 78427261
2-[4-[2-Ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-7-methylimidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 78427773
US9670204, 36 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)acetate
CID 90420332
US9670204, 138 2-((2-ethyl-6-(4-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperazin-1-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90420346
US9670204, 109 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetate
CID 90420388
US9670204, 141 2-((2-ethyl-6-(1-(2-(3-hydroxyazetidin-1-yl)-2-oxoethyl)piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)(methyl)amino)-4-(4-fluorophenyl)thiazole-5-carbonitrile
CID 90420407
US9670204, 194 N-cyclopropyl-2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetamide
CID 90420528
2-[[2-Ethyl-6-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 90420624

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide (CID 90420113) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide is CCc1nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(CO)s1.
What is the InChIKey of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is NIRYRKWSLNFJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O2S/c1-5-22-27(33(4)28-31-26(23(18-37)39-28)19-6-8-20(29)9-7-19)36-16-21(10-11-24(36)30-22)35-14-12-34(13-15-35)17-25(38)32(2)3/h6-11,16,37H,5,12-15,17-18H2,1-4H3.
What are the key properties of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 551.69 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 90420113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).