4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide

C28H31F2N7O3 — CID 166593421

About 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide

4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 166593421) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 166593421
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)N[C@H](C)C(=O)NCCNC
• InChI: InChI=1S/C28H31F2N7O3/c1-5-17-14-18(6-7-19(17)28(39)35-16(2)27(38)33-11-10-31-3)36-25-26-34-15-21(37(26)13-12-32-25)20-8-9-22(40-4)24(30)23(20)29/h6-9,12-16,31H,5,10-11H2,1-4H3,(H,32,36)(H,33,38)(H,35,39)/t16-/m1/s1
• InChIKey: ZJSDPMCMZBHPIL-MRXNPFEDSA-N
• XLogP: 3.44
• TPSA: 121.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
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 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide (CID 166593421) is 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)N[C@H](C)C(=O)NCCNC.

What is the InChIKey of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide?

The InChIKey is ZJSDPMCMZBHPIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-5-17-14-18(6-7-19(17)28(39)35-16(2)27(38)33-11-10-31-3)36-25-26-34-15-21(37(26)13-12-32-25)20-8-9-22(40-4)24(30)23(20)29/h6-9,12-16,31H,5,10-11H2,1-4H3,(H,32,36)(H,33,38)(H,35,39)/t16-/m1/s1.

What are the key properties of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide?

4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 551.60 g/mol, XLogP of 3.44, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[(2R)-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 166593421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).