2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile

C29H29F2N7O2 — CID 154943646

About 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile

2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (PubChem CID 154943646) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
• PubChem CID: 154943646
• Molecular Formula: C29H29F2N7O2
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCC(CCN)CC1
• InChI: InChI=1S/C29H29F2N7O2/c1-18-16-20(2-3-21(18)29(39)37-12-7-19(6-9-32)8-13-37)36-27-28-35-17-23(38(28)14-11-34-27)22-4-5-24(40-15-10-33)26(31)25(22)30/h2-5,11,14,16-17,19H,6-9,12-13,15,32H2,1H3,(H,34,36)
• InChIKey: ZDKXPHMDFJVITO-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 121.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

The IUPAC name of 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (CID 154943646) is 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

The canonical SMILES for 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCC(CCN)CC1.

What is the InChIKey of 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

The InChIKey is ZDKXPHMDFJVITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c1-18-16-20(2-3-21(18)29(39)37-12-7-19(6-9-32)8-13-37)36-27-28-35-17-23(38(28)14-11-34-27)22-4-5-24(40-15-10-33)26(31)25(22)30/h2-5,11,14,16-17,19H,6-9,12-13,15,32H2,1H3,(H,34,36).

What are the key properties of 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile has a molecular weight of 545.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-methylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is sourced from PubChem (CID 154943646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).