1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea

C39H40N4O5 — CID 147817389

About 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea

1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea (PubChem CID 147817389) has the molecular formula C39H40N4O5 and a molecular weight of 644.77 g/mol. Its IUPAC name is 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea
• PubChem CID: 147817389
• Molecular Formula: C39H40N4O5
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.30
• IUPAC Name: 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)c3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)C[C@@H]1CCOC1
• InChI: InChI=1S/C39H40N4O5/c1-39(2,3)26-21-31(34(44)20-25-17-19-47-24-25)37(46-4)33(22-26)43-38(45)42-32-14-15-35(30-13-9-8-12-29(30)32)48-28-16-18-40-36(23-28)41-27-10-6-5-7-11-27/h5-16,18,21-23,25H,17,19-20,24H2,1-4H3,(H,40,41)(H2,42,43,45)/t25-/m0/s1
• InChIKey: HOOQMSQYRFELAI-VWLOTQADSA-N
• XLogP: 9.33
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea?

The IUPAC name of 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea (CID 147817389) is 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea.

What is the SMILES notation for 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea?

The canonical SMILES for 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)c3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)C[C@@H]1CCOC1.

What is the InChIKey of 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea?

The InChIKey is HOOQMSQYRFELAI-VWLOTQADSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-39(2,3)26-21-31(34(44)20-25-17-19-47-24-25)37(46-4)33(22-26)43-38(45)42-32-14-15-35(30-13-9-8-12-29(30)32)48-28-16-18-40-36(23-28)41-27-10-6-5-7-11-27/h5-16,18,21-23,25H,17,19-20,24H2,1-4H3,(H,40,41)(H2,42,43,45)/t25-/m0/s1.

What are the key properties of 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea?

1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea has a molecular weight of 644.77 g/mol, XLogP of 9.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-anilino-4-pyridinyl)oxy]naphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-[2-[(3S)-oxolan-3-yl]acetyl]phenyl]urea is sourced from PubChem (CID 147817389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).