N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine

C24H27N7O4S — CID 146509343

About N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine

N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine (PubChem CID 146509343) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine.

Molecular Properties

• Compound Name: N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine
• PubChem CID: 146509343
• Molecular Formula: C24H27N7O4S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine
• SMILES: CCOc1cccc(-c2nc3nc(NSCC4(CN)CO4)cnc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C24H27N7O4S/c1-4-34-19-10-5-7-15(27-19)22-29-21-23(31(22)20-16(32-2)8-6-9-17(20)33-3)26-11-18(28-21)30-36-14-24(12-25)13-35-24/h5-11H,4,12-14,25H2,1-3H3,(H,28,30)
• InChIKey: RKTOUMUYMKQWFS-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 134.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine?

The IUPAC name of N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine (CID 146509343) is N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine.

What is the SMILES notation for N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine?

The canonical SMILES for N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine is CCOc1cccc(-c2nc3nc(NSCC4(CN)CO4)cnc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine?

The InChIKey is RKTOUMUYMKQWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-4-34-19-10-5-7-15(27-19)22-29-21-23(31(22)20-16(32-2)8-6-9-17(20)33-3)26-11-18(28-21)30-36-14-24(12-25)13-35-24/h5-11H,4,12-14,25H2,1-3H3,(H,28,30).

What are the key properties of N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine?

N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine has a molecular weight of 509.59 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(aminomethyl)oxiran-2-yl]methylsulfanyl]-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine is sourced from PubChem (CID 146509343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).