N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide

C27H30F2N6O2 — CID 166593418

About N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide

N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide (PubChem CID 166593418) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
• PubChem CID: 166593418
• Molecular Formula: C27H30F2N6O2
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.24
• IUPAC Name: N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCCC[C@H](C)N)c(C)c4)nccn23)c(F)c1F
• InChI: InChI=1S/C27H30F2N6O2/c1-16-14-18(7-8-19(16)27(36)32-11-5-4-6-17(2)30)34-25-26-33-15-21(35(26)13-12-31-25)20-9-10-22(37-3)24(29)23(20)28/h7-10,12-15,17H,4-6,11,30H2,1-3H3,(H,31,34)(H,32,36)/t17-/m0/s1
• InChIKey: JVNOBKULMBWURK-KRWDZBQOSA-N
• XLogP: 4.98
• TPSA: 106.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

The IUPAC name of N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide (CID 166593418) is N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide.

What is the SMILES notation for N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

The canonical SMILES for N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)NCCCC[C@H](C)N)c(C)c4)nccn23)c(F)c1F.

What is the InChIKey of N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

The InChIKey is JVNOBKULMBWURK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-16-14-18(7-8-19(16)27(36)32-11-5-4-6-17(2)30)34-25-26-33-15-21(35(26)13-12-31-25)20-9-10-22(37-3)24(29)23(20)28/h7-10,12-15,17H,4-6,11,30H2,1-3H3,(H,31,34)(H,32,36)/t17-/m0/s1.

What are the key properties of N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide has a molecular weight of 508.57 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-aminohexyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide is sourced from PubChem (CID 166593418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).