tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate

C26H35N7O4 — CID 153368400

About tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate (PubChem CID 153368400) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate
• PubChem CID: 153368400
• Molecular Formula: C26H35N7O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.28
• IUPAC Name: tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate
• SMILES: C=N/C=C(/NC(=O)c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cnc1N)C(=C)N(C)CCOC
• InChI: InChI=1S/C26H35N7O4/c1-17(33(6)12-13-36-7)20(15-28-5)32-24(34)22-23(27)29-16-21(31-22)19-10-8-18(9-11-19)14-30-25(35)37-26(2,3)4/h8-11,15-16H,1,5,12-14H2,2-4,6-7H3,(H2,27,29)(H,30,35)(H,32,34)/b20-15+
• InChIKey: XLVCFINUFBVKTI-HMMYKYKNSA-N
• XLogP: 3.11
• TPSA: 144.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate (CID 153368400) is tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate is C=N/C=C(/NC(=O)c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cnc1N)C(=C)N(C)CCOC.

What is the InChIKey of tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate?

The InChIKey is XLVCFINUFBVKTI-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-17(33(6)12-13-36-7)20(15-28-5)32-24(34)22-23(27)29-16-21(31-22)19-10-8-18(9-11-19)14-30-25(35)37-26(2,3)4/h8-11,15-16H,1,5,12-14H2,2-4,6-7H3,(H2,27,29)(H,30,35)(H,32,34)/b20-15+.

What are the key properties of tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate has a molecular weight of 509.61 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[5-amino-6-[[(1E)-3-[2-methoxyethyl(methyl)amino]-1-(methylideneamino)buta-1,3-dien-2-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 153368400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).