tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid

C34H30N6O4 — CID 69023288

About tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid

tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid (PubChem CID 69023288) has the molecular formula C34H30N6O4 and a molecular weight of 586.65 g/mol. Its IUPAC name is tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid
• PubChem CID: 69023288
• Molecular Formula: C34H30N6O4
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.23
• IUPAC Name: tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid
• SMILES: CC(C)(C)N(Cc1cncc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)c1)C(=O)O
• InChI: InChI=1S/C34H30N6O4/c1-34(2,3)40(33(42)43)19-21-15-22(18-35-17-21)32(41)39-24-13-11-23(12-14-24)38-30-16-28(36-20-37-30)27-9-6-8-26-25-7-4-5-10-29(25)44-31(26)27/h4-18,20H,19H2,1-3H3,(H,39,41)(H,42,43)(H,36,37,38)
• InChIKey: QVPZBXYIHZUMNJ-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-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid (CID 69023288) is tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid is CC(C)(C)N(Cc1cncc(C(=O)Nc2ccc(Nc3cc(-c4cccc5c4oc4ccccc45)ncn3)cc2)c1)C(=O)O.

What is the InChIKey of tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid?

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

What are the key properties of tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid?

tert-butyl-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-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-[[5-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]-3-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 69023288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).