methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate

C21H27N7O4S — CID 172631391

About methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate

methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate (PubChem CID 172631391) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate
• PubChem CID: 172631391
• Molecular Formula: C21H27N7O4S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.18
• IUPAC Name: methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate
• SMILES: CN/C=C(\CN)SNc1cc(-c2cnc3c(NC)nc(C(=O)OC)cn23)cc(OC)c1OC
• InChI: InChI=1S/C21H27N7O4S/c1-23-9-13(8-22)33-27-14-6-12(7-17(30-3)18(14)31-4)16-10-25-20-19(24-2)26-15(11-28(16)20)21(29)32-5/h6-7,9-11,23,27H,8,22H2,1-5H3,(H,24,26)/b13-9+
• InChIKey: KKAVTYYXBVSONN-UKTHLTGXSA-N
• XLogP: 2.32
• TPSA: 137.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate?

The IUPAC name of methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate (CID 172631391) is methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate.

What is the SMILES notation for methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate?

The canonical SMILES for methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate is CN/C=C(\CN)SNc1cc(-c2cnc3c(NC)nc(C(=O)OC)cn23)cc(OC)c1OC.

What is the InChIKey of methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate?

The InChIKey is KKAVTYYXBVSONN-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H27N7O4S/c1-23-9-13(8-22)33-27-14-6-12(7-17(30-3)18(14)31-4)16-10-25-20-19(24-2)26-15(11-28(16)20)21(29)32-5/h6-7,9-11,23,27H,8,22H2,1-5H3,(H,24,26)/b13-9+.

What are the key properties of methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate?

methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 473.56 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[(E)-3-amino-1-(methylamino)prop-1-en-2-yl]sulfanylamino]-4,5-dimethoxyphenyl]-8-(methylamino)imidazo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 172631391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).