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

C39H46N8O4 — CID 46235696

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 46235696) has the molecular formula C39H46N8O4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 46235696
• Molecular Formula: C39H46N8O4
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.36
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NCCCCN4CCOCC4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C39H46N8O4/c1-27-11-13-28(14-12-27)47-36(26-34(45-47)39(2,3)4)44-38(49)42-32-15-16-33(31-10-6-5-9-30(31)32)51-29-17-19-40-35(25-29)43-37(48)41-18-7-8-20-46-21-23-50-24-22-46/h5-6,9-17,19,25-26H,7-8,18,20-24H2,1-4H3,(H2,42,44,49)(H2,40,41,43,48)
• InChIKey: WBLLIUWYFWQZHZ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 134.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 46235696) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NCCCCN4CCOCC4)c3)c3ccccc23)cc1.

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

The InChIKey is WBLLIUWYFWQZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O4/c1-27-11-13-28(14-12-27)47-36(26-34(45-47)39(2,3)4)44-38(49)42-32-15-16-33(31-10-6-5-9-30(31)32)51-29-17-19-40-35(25-29)43-37(48)41-18-7-8-20-46-21-23-50-24-22-46/h5-6,9-17,19,25-26H,7-8,18,20-24H2,1-4H3,(H2,42,44,49)(H2,40,41,43,48).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 690.85 g/mol, XLogP of 7.70, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 46235696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).