3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile

C25H23ClN8O2 — CID 56670169

IUPAC3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(C#N)cccn23)n1
InChIInChI=1S/C25H23ClN8O2/c1-16(35)32-8-10-33(11-9-32)18-5-6-20(22(12-18)36-2)30-25-29-14-19(26)23(31-25)21-15-28-24-17(13-27)4-3-7-34(21)24/h3-7,12,14-15H,8-11H2,1-2H3,(H,29,30,31)
InChIKeyVSMZAXSKFFHBJF-UHFFFAOYSA-N
MW502.97 g/mol
LogP3.74
Rot. Bonds5

About 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile

3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile (PubChem CID 56670169) has the molecular formula C25H23ClN8O2 and a molecular weight of 502.97 g/mol. Its IUPAC name is 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile
PubChem CID56670169
Molecular FormulaC25H23ClN8O2
Molecular Weight502.97 g/mol
Exact Mass502.16
IUPAC Name3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(C#N)cccn23)n1
InChIInChI=1S/C25H23ClN8O2/c1-16(35)32-8-10-33(11-9-32)18-5-6-20(22(12-18)36-2)30-25-29-14-19(26)23(31-25)21-15-28-24-17(13-27)4-3-7-34(21)24/h3-7,12,14-15H,8-11H2,1-2H3,(H,29,30,31)
InChIKeyVSMZAXSKFFHBJF-UHFFFAOYSA-N
XLogP3.74
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.97
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile?
The IUPAC name of 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile (CID 56670169) is 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(C#N)cccn23)n1.
What is the InChIKey of 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile?
The InChIKey is VSMZAXSKFFHBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O2/c1-16(35)32-8-10-33(11-9-32)18-5-6-20(22(12-18)36-2)30-25-29-14-19(26)23(31-25)21-15-28-24-17(13-27)4-3-7-34(21)24/h3-7,12,14-15H,8-11H2,1-2H3,(H,29,30,31).
What are the key properties of 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile?
3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile has a molecular weight of 502.97 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 56670169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).