N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine

C24H33F2N7OS — CID 91272709

About N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine

N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine (PubChem CID 91272709) has the molecular formula C24H33F2N7OS and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine.

Molecular Properties

• Compound Name: N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine
• PubChem CID: 91272709
• Molecular Formula: C24H33F2N7OS
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine
• SMILES: CCOCCN(Cc1cc(Nc2nc(C)cn3c(/C(C)=C/N=C(\C)CC)cnc23)sn1)CC(F)F
• InChI: InChI=1S/C24H33F2N7OS/c1-6-17(4)27-11-16(3)20-12-28-24-23(29-18(5)13-33(20)24)30-22-10-19(31-35-22)14-32(15-21(25)26)8-9-34-7-2/h10-13,21H,6-9,14-15H2,1-5H3,(H,29,30)/b16-11+,27-17+
• InChIKey: VHMFOILTOCUPBO-HBGSUPGNSA-N
• XLogP: 5.57
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine?

The IUPAC name of N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine (CID 91272709) is N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine.

What is the SMILES notation for N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine?

The canonical SMILES for N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine is CCOCCN(Cc1cc(Nc2nc(C)cn3c(/C(C)=C/N=C(\C)CC)cnc23)sn1)CC(F)F.

What is the InChIKey of N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine?

The InChIKey is VHMFOILTOCUPBO-HBGSUPGNSA-N. The full InChI is InChI=1S/C24H33F2N7OS/c1-6-17(4)27-11-16(3)20-12-28-24-23(29-18(5)13-33(20)24)30-22-10-19(31-35-22)14-32(15-21(25)26)8-9-34-7-2/h10-13,21H,6-9,14-15H2,1-5H3,(H,29,30)/b16-11+,27-17+.

What are the key properties of N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine?

N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine has a molecular weight of 505.64 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-1-(butan-2-ylideneamino)prop-1-en-2-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[2,2-difluoroethyl(2-ethoxyethyl)amino]methyl]-1,2-thiazol-5-amine is sourced from PubChem (CID 91272709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).