tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate

C28H32F2N4O4 — CID 21054908

About tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate (PubChem CID 21054908) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate
• PubChem CID: 21054908
• Molecular Formula: C28H32F2N4O4
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.24
• IUPAC Name: tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate
• SMILES: CCCCOc1cc(Nc2ccc(CNC(=O)OC(C)(C)C)cc2)nc(N)c1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C28H32F2N4O4/c1-5-6-14-37-21-15-22(34-26(31)24(21)25(35)23-19(29)8-7-9-20(23)30)33-18-12-10-17(11-13-18)16-32-27(36)38-28(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3,(H,32,36)(H3,31,33,34)
• InChIKey: UDRJTWMNQZGAQQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 115.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate (CID 21054908) is tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate is CCCCOc1cc(Nc2ccc(CNC(=O)OC(C)(C)C)cc2)nc(N)c1C(=O)c1c(F)cccc1F.

What is the InChIKey of tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate?

The InChIKey is UDRJTWMNQZGAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-5-6-14-37-21-15-22(34-26(31)24(21)25(35)23-19(29)8-7-9-20(23)30)33-18-12-10-17(11-13-18)16-32-27(36)38-28(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3,(H,32,36)(H3,31,33,34).

What are the key properties of tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate?

tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate has a molecular weight of 526.58 g/mol, XLogP of 6.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[6-amino-4-butoxy-5-(2,6-difluorobenzoyl)-2-pyridinyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 21054908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).