2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile

C25H24N8O2 — CID 56666509

IUPAC2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C#N)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C25H24N8O2/c1-17(34)31-9-11-32(12-10-31)19-6-7-20(22(13-19)35-2)29-25-28-15-18(14-26)24(30-25)21-16-27-23-5-3-4-8-33(21)23/h3-8,13,15-16H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyYBSJMSSCZQIUNY-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile

2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile (PubChem CID 56666509) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile
PubChem CID56666509
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C#N)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C25H24N8O2/c1-17(34)31-9-11-32(12-10-31)19-6-7-20(22(13-19)35-2)29-25-28-15-18(14-26)24(30-25)21-16-27-23-5-3-4-8-33(21)23/h3-8,13,15-16H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyYBSJMSSCZQIUNY-UHFFFAOYSA-N
XLogP3.08
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile (CID 56666509) is 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C#N)c(-c2cnc3ccccn23)n1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile?
The InChIKey is YBSJMSSCZQIUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-17(34)31-9-11-32(12-10-31)19-6-7-20(22(13-19)35-2)29-25-28-15-18(14-26)24(30-25)21-16-27-23-5-3-4-8-33(21)23/h3-8,13,15-16H,9-12H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile?
2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile has a molecular weight of 468.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 56666509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).