3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea

C38H44N8O4 — CID 46235540

About 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea

3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea (PubChem CID 46235540) has the molecular formula C38H44N8O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 46235540
• Molecular Formula: C38H44N8O4
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.35
• IUPAC Name: 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)N(C)CCN4CCOCC4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C38H44N8O4/c1-26-10-12-27(13-11-26)46-35(25-33(43-46)38(2,3)4)42-36(47)40-31-14-15-32(30-9-7-6-8-29(30)31)50-28-16-17-39-34(24-28)41-37(48)44(5)18-19-45-20-22-49-23-21-45/h6-17,24-25H,18-23H2,1-5H3,(H,39,41,48)(H2,40,42,47)
• InChIKey: NUCGGPZVCYNRAP-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 125.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea (CID 46235540) is 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)N(C)CCN4CCOCC4)c3)c3ccccc23)cc1.

What is the InChIKey of 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is NUCGGPZVCYNRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N8O4/c1-26-10-12-27(13-11-26)46-35(25-33(43-46)38(2,3)4)42-36(47)40-31-14-15-32(30-9-7-6-8-29(30)31)50-28-16-17-39-34(24-28)41-37(48)44(5)18-19-45-20-22-49-23-21-45/h6-17,24-25H,18-23H2,1-5H3,(H,39,41,48)(H2,40,42,47).

What are the key properties of 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea?

3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 676.82 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 46235540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).