[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone

C69H81Cl3F3N15O9 — CID 158012835

About [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone

[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone (PubChem CID 158012835) has the molecular formula C69H81Cl3F3N15O9 and a molecular weight of 1427.86 g/mol. Its IUPAC name is [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone
• PubChem CID: 158012835
• Molecular Formula: C69H81Cl3F3N15O9
• Molecular Weight: 1427.86 g/mol
• Exact Mass: 1425.54
• IUPAC Name: [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone
• SMILES: Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCOCC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCOCC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCOCC3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/3C23H27ClFN5O3/c3*1-12(2)33-20-15(13(3)22-28-14(4)19-21(26)27-5-6-30(19)22)11-16(24)18(25)17(20)23(31)29-7-9-32-10-8-29/h3*5-6,11-13H,7-10H2,1-4H3,(H2,26,27)
• InChIKey: FFCISYXFZQUPTA-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 284.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.86
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone?

The IUPAC name of [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone (CID 158012835) is [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCOCC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCOCC3)c2OC(C)C)n2ccnc(N)c12.Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)N3CCOCC3)c2OC(C)C)n2ccnc(N)c12.

What is the InChIKey of [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone?

The InChIKey is FFCISYXFZQUPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H27ClFN5O3/c3*1-12(2)33-20-15(13(3)22-28-14(4)19-21(26)27-5-6-30(19)22)11-16(24)18(25)17(20)23(31)29-7-9-32-10-8-29/h3*5-6,11-13H,7-10H2,1-4H3,(H2,26,27).

What are the key properties of [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone?

[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 1427.86 g/mol, XLogP of 11.47, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 158012835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).