1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C36H36N8O3 — CID 126615749

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 126615749) has the molecular formula C36H36N8O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 126615749
• Molecular Formula: C36H36N8O3
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.29
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(N(CO)c4cnccn4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C36H36N8O3/c1-24-9-11-26(12-10-24)44-33(20-31(42-44)36(2,3)4)41-35(46)40-29-13-14-30(28-8-6-5-7-27(28)29)47-22-25-15-16-38-32(19-25)43(23-45)34-21-37-17-18-39-34/h5-21,45H,22-23H2,1-4H3,(H2,40,41,46)
• InChIKey: ZIKTUEAUSKYAOW-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 130.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 126615749) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(N(CO)c4cnccn4)c3)c3ccccc23)cc1.

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

The InChIKey is ZIKTUEAUSKYAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O3/c1-24-9-11-26(12-10-24)44-33(20-31(42-44)36(2,3)4)41-35(46)40-29-13-14-30(28-8-6-5-7-27(28)29)47-22-25-15-16-38-32(19-25)43(23-45)34-21-37-17-18-39-34/h5-21,45H,22-23H2,1-4H3,(H2,40,41,46).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 628.74 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[hydroxymethyl(pyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 126615749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).