N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide

C29H29N7O3S — CID 177237899

About N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide

N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide (PubChem CID 177237899) has the molecular formula C29H29N7O3S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide
• PubChem CID: 177237899
• Molecular Formula: C29H29N7O3S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide
• SMILES: C=C/C(=N\C=C(/C)OC1CCC1)c1cnc2nc(NC(=O)c3cnc(C)cc3-c3cc(C)ncc3OC)sc2n1
• InChI: InChI=1S/C29H29N7O3S/c1-6-23(32-12-18(4)39-19-8-7-9-19)24-14-33-26-28(34-24)40-29(35-26)36-27(37)22-13-30-16(2)10-20(22)21-11-17(3)31-15-25(21)38-5/h6,10-15,19H,1,7-9H2,2-5H3,(H,33,35,36,37)/b18-12+,32-23+
• InChIKey: FWZIOBQGJFNSNV-MGMPOVCCSA-N
• XLogP: 5.83
• TPSA: 124.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide?

The IUPAC name of N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide (CID 177237899) is N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide?

The canonical SMILES for N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide is C=C/C(=N\C=C(/C)OC1CCC1)c1cnc2nc(NC(=O)c3cnc(C)cc3-c3cc(C)ncc3OC)sc2n1.

What is the InChIKey of N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide?

The InChIKey is FWZIOBQGJFNSNV-MGMPOVCCSA-N. The full InChI is InChI=1S/C29H29N7O3S/c1-6-23(32-12-18(4)39-19-8-7-9-19)24-14-33-26-28(34-24)40-29(35-26)36-27(37)22-13-30-16(2)10-20(22)21-11-17(3)31-15-25(21)38-5/h6,10-15,19H,1,7-9H2,2-5H3,(H,33,35,36,37)/b18-12+,32-23+.

What are the key properties of N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide?

N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[N-[(E)-2-cyclobutyloxyprop-1-enyl]-C-ethenylcarbonimidoyl]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 177237899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).