2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide

C28H31FN8OS — CID 90420428

IUPAC2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide
SMILESCCc1nc2ccc(N3CCN(CC(=O)NC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)c(C)s1
InChIInChI=1S/C28H31FN8OS/c1-5-23-27(34(4)28-33-26(18(2)39-28)22-8-6-20(29)14-19(22)15-30)37-16-21(7-9-24(37)32-23)36-12-10-35(11-13-36)17-25(38)31-3/h6-9,14,16H,5,10-13,17H2,1-4H3,(H,31,38)
InChIKeyPTAJGGOANVQKRL-UHFFFAOYSA-N
MW546.68 g/mol
LogP3.98
Rot. Bonds7

About 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide

2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide (PubChem CID 90420428) has the molecular formula C28H31FN8OS and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide
PubChem CID90420428
Molecular FormulaC28H31FN8OS
Molecular Weight546.68 g/mol
Exact Mass546.23
IUPAC Name2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide
SMILESCCc1nc2ccc(N3CCN(CC(=O)NC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)c(C)s1
InChIInChI=1S/C28H31FN8OS/c1-5-23-27(34(4)28-33-26(18(2)39-28)22-8-6-20(29)14-19(22)15-30)37-16-21(7-9-24(37)32-23)36-12-10-35(11-13-36)17-25(38)31-3/h6-9,14,16H,5,10-13,17H2,1-4H3,(H,31,38)
InChIKeyPTAJGGOANVQKRL-UHFFFAOYSA-N
XLogP3.98
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide (CID 90420428) is 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide is CCc1nc2ccc(N3CCN(CC(=O)NC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)c(C)s1.
What is the InChIKey of 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is PTAJGGOANVQKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8OS/c1-5-23-27(34(4)28-33-26(18(2)39-28)22-8-6-20(29)14-19(22)15-30)37-16-21(7-9-24(37)32-23)36-12-10-35(11-13-36)17-25(38)31-3/h6-9,14,16H,5,10-13,17H2,1-4H3,(H,31,38).
What are the key properties of 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide?
2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 546.68 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 90420428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).