1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone

C25H27ClN8O2 — CID 56677276

IUPAC1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1
InChIInChI=1S/C25H27ClN8O2/c1-27-16-23(35)33-11-9-32(10-12-33)17-6-7-19(21(13-17)36-2)30-25-29-14-18(26)24(31-25)20-15-28-22-5-3-4-8-34(20)22/h3-8,13-15,27H,9-12,16H2,1-2H3,(H,29,30,31)
InChIKeyGDOFSSKHUKPELW-UHFFFAOYSA-N
MW507.00 g/mol
LogP3.06
Rot. Bonds7

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

1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone (PubChem CID 56677276) has the molecular formula C25H27ClN8O2 and a molecular weight of 507.00 g/mol. Its IUPAC name is 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone
PubChem CID56677276
Molecular FormulaC25H27ClN8O2
Molecular Weight507.00 g/mol
Exact Mass506.19
IUPAC Name1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1
InChIInChI=1S/C25H27ClN8O2/c1-27-16-23(35)33-11-9-32(10-12-33)17-6-7-19(21(13-17)36-2)30-25-29-14-18(26)24(31-25)20-15-28-22-5-3-4-8-34(20)22/h3-8,13-15,27H,9-12,16H2,1-2H3,(H,29,30,31)
InChIKeyGDOFSSKHUKPELW-UHFFFAOYSA-N
XLogP3.06
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.00
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone (CID 56677276) is 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1.
What is the InChIKey of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone?
The InChIKey is GDOFSSKHUKPELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O2/c1-27-16-23(35)33-11-9-32(10-12-33)17-6-7-19(21(13-17)36-2)30-25-29-14-18(26)24(31-25)20-15-28-22-5-3-4-8-34(20)22/h3-8,13-15,27H,9-12,16H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone?
1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone has a molecular weight of 507.00 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 56677276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).