1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea

C31H33N7O2 — CID 22379810

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea (PubChem CID 22379810) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 22379810
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea
• SMILES: CNc1nccc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)n1
• InChI: InChI=1S/C31H33N7O2/c1-20-10-12-22(13-11-20)38-28(18-27(37-38)31(2,3)4)36-30(39)35-25-14-15-26(24-9-7-6-8-23(24)25)40-19-21-16-17-33-29(32-5)34-21/h6-18H,19H2,1-5H3,(H,32,33,34)(H2,35,36,39)
• InChIKey: UNEZDXUMYVUWLO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea (CID 22379810) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea is CNc1nccc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea?

The InChIKey is UNEZDXUMYVUWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-20-10-12-22(13-11-20)38-28(18-27(37-38)31(2,3)4)36-30(39)35-25-14-15-26(24-9-7-6-8-23(24)25)40-19-21-16-17-33-29(32-5)34-21/h6-18H,19H2,1-5H3,(H,32,33,34)(H2,35,36,39).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea has a molecular weight of 535.65 g/mol, XLogP of 6.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylamino)pyrimidin-4-yl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 22379810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).