tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate

C28H32N6O5 — CID 59475766

About tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate

tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate (PubChem CID 59475766) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate
• PubChem CID: 59475766
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate
• SMILES: CC(C)(C)OC(=O)COc1cccc(Nc2ncnc(-c3ccnc(C#CCNC(=O)OC(C)(C)C)c3)n2)c1
• InChI: InChI=1S/C28H32N6O5/c1-27(2,3)38-23(35)17-37-22-11-7-9-21(16-22)33-25-32-18-31-24(34-25)19-12-14-29-20(15-19)10-8-13-30-26(36)39-28(4,5)6/h7,9,11-12,14-16,18H,13,17H2,1-6H3,(H,30,36)(H,31,32,33,34)
• InChIKey: IHKQDHMDVFHCLC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 137.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate (CID 59475766) is tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(Nc2ncnc(-c3ccnc(C#CCNC(=O)OC(C)(C)C)c3)n2)c1.

What is the InChIKey of tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate?

The InChIKey is IHKQDHMDVFHCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-27(2,3)38-23(35)17-37-22-11-7-9-21(16-22)33-25-32-18-31-24(34-25)19-12-14-29-20(15-19)10-8-13-30-26(36)39-28(4,5)6/h7,9,11-12,14-16,18H,13,17H2,1-6H3,(H,30,36)(H,31,32,33,34).

What are the key properties of tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate?

tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate has a molecular weight of 532.60 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate is sourced from PubChem (CID 59475766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).