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

C₃₀H₃₁F₂N₇O₂ — CID 151195187

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

2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-ethylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (PubChem CID 151195187) has the molecular formula C₃₀H₃₁F₂N₇O₂ and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-ethylanilino]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-ethylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
• PubChem CID: 151195187
• Molecular Formula: C₃₀H₃₁F₂N₇O₂
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-ethylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)N1CCC(CCN)CC1
• InChI: InChI=1S/C30H31F2N7O2/c1-2-20-17-21(3-4-22(20)30(40)38-13-8-19(7-10-33)9-14-38)37-28-29-36-18-24(39(29)15-12-35-28)23-5-6-25(41-16-11-34)27(32)26(23)31/h3-6,12,15,17-19H,2,7-10,13-14,16,33H2,1H3,(H,35,37)
• InChIKey: NHDMMBRPEYVSDT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 121.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	5.08
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-ethylanilino]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-ethylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile (CID 151195187) is 2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-ethylanilino]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-ethylanilino]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-ethylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is CCc1cc(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-ethylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile?

The InChIKey is NHDMMBRPEYVSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O2/c1-2-20-17-21(3-4-22(20)30(40)38-13-8-19(7-10-33)9-14-38)37-28-29-36-18-24(39(29)15-12-35-28)23-5-6-25(41-16-11-34)27(32)26(23)31/h3-6,12,15,17-19H,2,7-10,13-14,16,33H2,1H3,(H,35,37).

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

2-[4-[8-[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-ethylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile has a molecular weight of 559.62 g/mol, XLogP of 5.08, 9 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-ethylanilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile is sourced from PubChem (CID 151195187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151195187 — identifiers, structure, computed properties (public domain)

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