1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

C25H24F3N7O2 — CID 56683651

IUPAC1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C25H24F3N7O2/c1-16(36)33-9-11-34(12-10-33)17-6-7-19(21(13-17)37-2)31-24-30-14-18(25(26,27)28)23(32-24)20-15-29-22-5-3-4-8-35(20)22/h3-8,13-15H,9-12H2,1-2H3,(H,30,31,32)
InChIKeyJSPJZRZQPACRSQ-UHFFFAOYSA-N
MW511.51 g/mol
LogP4.23
Rot. Bonds5

About 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 56683651) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID56683651
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C25H24F3N7O2/c1-16(36)33-9-11-34(12-10-33)17-6-7-19(21(13-17)37-2)31-24-30-14-18(25(26,27)28)23(32-24)20-15-29-22-5-3-4-8-35(20)22/h3-8,13-15H,9-12H2,1-2H3,(H,30,31,32)
InChIKeyJSPJZRZQPACRSQ-UHFFFAOYSA-N
XLogP4.23
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 59291061
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
4-imidazo[1,2-a]pyridin-3-yl-5-methoxy-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 68593439
1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]ethanone
CID 45380508
2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propanamide
CID 91082116
2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanol
CID 45380694
2-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 68593342
1-[4-[4-[(4-imidazo[1,2-a]pyridin-3-yl-5-methylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-2-ol
CID 68606042
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
1-[4-[3-methoxy-4-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 67372205
N-[[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]-N-methylacetamide
CID 59291117

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 56683651) is 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnc3ccccn23)n1.
What is the InChIKey of 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is JSPJZRZQPACRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-16(36)33-9-11-34(12-10-33)17-6-7-19(21(13-17)37-2)31-24-30-14-18(25(26,27)28)23(32-24)20-15-29-22-5-3-4-8-35(20)22/h3-8,13-15H,9-12H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 511.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56683651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).