N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide

C23H21F2N9OS — CID 143866281

About N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide

N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide (PubChem CID 143866281) has the molecular formula C23H21F2N9OS and a molecular weight of 509.55 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide
• PubChem CID: 143866281
• Molecular Formula: C23H21F2N9OS
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide
• SMILES: C/N=C(\Cn1cc(-c2cnc3c(Nc4cc(CO)ns4)nc(C)cn23)cn1)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H21F2N9OS/c1-13-9-34-19(8-27-23(34)22(29-13)31-21-6-16(12-35)32-36-21)14-7-28-33(10-14)11-20(26-2)30-15-3-4-17(24)18(25)5-15/h3-10,35H,11-12H2,1-2H3,(H,26,30)(H,29,31)
• InChIKey: CKOFFTRNPUFTRD-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 117.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide?

The IUPAC name of N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide (CID 143866281) is N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide?

The canonical SMILES for N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide is C/N=C(\Cn1cc(-c2cnc3c(Nc4cc(CO)ns4)nc(C)cn23)cn1)Nc1ccc(F)c(F)c1.

What is the InChIKey of N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide?

The InChIKey is CKOFFTRNPUFTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N9OS/c1-13-9-34-19(8-27-23(34)22(29-13)31-21-6-16(12-35)32-36-21)14-7-28-33(10-14)11-20(26-2)30-15-3-4-17(24)18(25)5-15/h3-10,35H,11-12H2,1-2H3,(H,26,30)(H,29,31).

What are the key properties of N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide?

N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide has a molecular weight of 509.55 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide is sourced from PubChem (CID 143866281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).