3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-6-carbonitrile

C25H23ClN8O2 — CID 56670172

IUPAC3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(C#N)cn23)n1
InChIInChI=1S/C25H23ClN8O2/c1-16(35)32-7-9-33(10-8-32)18-4-5-20(22(11-18)36-2)30-25-29-13-19(26)24(31-25)21-14-28-23-6-3-17(12-27)15-34(21)23/h3-6,11,13-15H,7-10H2,1-2H3,(H,29,30,31)
InChIKeyKDJDCZHWFOQUSR-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-6-carbonitrile

3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 56670172) 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-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID56670172
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-6-carbonitrile
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(C#N)cn23)n1
InChIInChI=1S/C25H23ClN8O2/c1-16(35)32-7-9-33(10-8-32)18-4-5-20(22(11-18)36-2)30-25-29-13-19(26)24(31-25)21-14-28-23-6-3-17(12-27)15-34(21)23/h3-6,11,13-15H,7-10H2,1-2H3,(H,29,30,31)
InChIKeyKDJDCZHWFOQUSR-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-6-carbonitrile?
The IUPAC name of 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 56670172) is 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-6-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-6-carbonitrile?
The canonical SMILES for 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-6-carbonitrile is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(C#N)cn23)n1.
What is the InChIKey of 3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is KDJDCZHWFOQUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O2/c1-16(35)32-7-9-33(10-8-32)18-4-5-20(22(11-18)36-2)30-25-29-13-19(26)24(31-25)21-14-28-23-6-3-17(12-27)15-34(21)23/h3-6,11,13-15H,7-10H2,1-2H3,(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-6-carbonitrile?
3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]imidazo[1,2-a]pyridine-6-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-6-carbonitrile is sourced from PubChem (CID 56670172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).