tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid

C34H30N6O4 — CID 69021129

About tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid

tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid (PubChem CID 69021129) has the molecular formula C34H30N6O4 and a molecular weight of 586.65 g/mol. Its IUPAC name is tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid
• PubChem CID: 69021129
• Molecular Formula: C34H30N6O4
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.23
• IUPAC Name: tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid
• SMILES: CC(C)(C)N(Cc1cccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)n1)C(=O)O
• InChI: InChI=1S/C34H30N6O4/c1-34(2,3)40(33(42)43)19-23-8-6-12-27(37-23)32(41)39-22-16-14-21(15-17-22)38-30-18-28(35-20-36-30)26-11-7-10-25-24-9-4-5-13-29(24)44-31(25)26/h4-18,20H,19H2,1-3H3,(H,39,41)(H,42,43)(H,35,36,38)
• InChIKey: OSLGDDTYSYBOFW-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 133.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid (CID 69021129) is tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid is CC(C)(C)N(Cc1cccc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)n1)C(=O)O.

What is the InChIKey of tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid?

The InChIKey is OSLGDDTYSYBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O4/c1-34(2,3)40(33(42)43)19-23-8-6-12-27(37-23)32(41)39-22-16-14-21(15-17-22)38-30-18-28(35-20-36-30)26-11-7-10-25-24-9-4-5-13-29(24)44-31(25)26/h4-18,20H,19H2,1-3H3,(H,39,41)(H,42,43)(H,35,36,38).

What are the key properties of tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid?

tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid has a molecular weight of 586.65 g/mol, XLogP of 7.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[6-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-2-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 69021129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).