3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile

C30H33N7O2 — CID 154943418

About 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile

3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile (PubChem CID 154943418) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile
• PubChem CID: 154943418
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(CNCCC#N)CC5)c(C)c4)nccn23)cc1
• InChI: InChI=1S/C30H33N7O2/c1-21-18-24(6-9-26(21)30(38)36-15-10-22(11-16-36)19-32-13-3-12-31)35-28-29-34-20-27(37(29)17-14-33-28)23-4-7-25(39-2)8-5-23/h4-9,14,17-18,20,22,32H,3,10-11,13,15-16,19H2,1-2H3,(H,33,35)
• InChIKey: PBTQKWZOZTVDJD-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 107.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile?

The IUPAC name of 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile (CID 154943418) is 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile.

What is the SMILES notation for 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile?

The canonical SMILES for 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(CNCCC#N)CC5)c(C)c4)nccn23)cc1.

What is the InChIKey of 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile?

The InChIKey is PBTQKWZOZTVDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-21-18-24(6-9-26(21)30(38)36-15-10-22(11-16-36)19-32-13-3-12-31)35-28-29-34-20-27(37(29)17-14-33-28)23-4-7-25(39-2)8-5-23/h4-9,14,17-18,20,22,32H,3,10-11,13,15-16,19H2,1-2H3,(H,33,35).

What are the key properties of 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile?

3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile has a molecular weight of 523.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile is sourced from PubChem (CID 154943418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).