3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C27H25F2N7O2S — CID 175841161

About 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 175841161) has the molecular formula C27H25F2N7O2S and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 175841161
• Molecular Formula: C27H25F2N7O2S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.18
• IUPAC Name: 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1c(C(N)=O)ccc(Nc2nccn3c(-c4ccc(Oc5nccs5)c(F)c4F)cnc23)c1CCCN
• InChI: InChI=1S/C27H25F2N7O2S/c1-2-15-16(4-3-9-30)19(7-5-17(15)24(31)37)35-25-26-34-14-20(36(26)12-10-32-25)18-6-8-21(23(29)22(18)28)38-27-33-11-13-39-27/h5-8,10-14H,2-4,9,30H2,1H3,(H2,31,37)(H,32,35)
• InChIKey: XYSATKFFNMNTAS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 133.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 175841161) is 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

What is the SMILES notation for 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The canonical SMILES for 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1c(C(N)=O)ccc(Nc2nccn3c(-c4ccc(Oc5nccs5)c(F)c4F)cnc23)c1CCCN.

What is the InChIKey of 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The InChIKey is XYSATKFFNMNTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2S/c1-2-15-16(4-3-9-30)19(7-5-17(15)24(31)37)35-25-26-34-14-20(36(26)12-10-32-25)18-6-8-21(23(29)22(18)28)38-27-33-11-13-39-27/h5-8,10-14H,2-4,9,30H2,1H3,(H2,31,37)(H,32,35).

What are the key properties of 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 549.61 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopropyl)-4-[[3-[2,3-difluoro-4-(1,3-thiazol-2-yloxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 175841161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).