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

C36H36N8O3 — CID 118317575

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

1-[3-tert-butyl-1-(3-methoxy-4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118317575) has the molecular formula C36H36N8O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-methoxy-4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-methoxy-4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118317575
• Molecular Formula: C36H36N8O3
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.29
• IUPAC Name: 1-[3-tert-butyl-1-(3-methoxy-4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: COc1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnccn4)c3)c3ccccc23)ccc1C
• InChI: InChI=1S/C36H36N8O3/c1-23-10-11-25(19-30(23)46-5)44-34(20-31(43-44)36(2,3)4)42-35(45)40-28-12-13-29(27-9-7-6-8-26(27)28)47-22-24-14-15-38-32(18-24)41-33-21-37-16-17-39-33/h6-21H,22H2,1-5H3,(H,38,39,41)(H2,40,42,45)
• InChIKey: BJAUCMMJHQAQJE-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 128.11 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	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(3-methoxy-4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118317575) is 1-[3-tert-butyl-1-(3-methoxy-4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(3-methoxy-4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is COc1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnccn4)c3)c3ccccc23)ccc1C.

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

The InChIKey is BJAUCMMJHQAQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O3/c1-23-10-11-25(19-30(23)46-5)44-34(20-31(43-44)36(2,3)4)42-35(45)40-28-12-13-29(27-9-7-6-8-26(27)28)47-22-24-14-15-38-32(18-24)41-33-21-37-16-17-39-33/h6-21H,22H2,1-5H3,(H,38,39,41)(H2,40,42,45).

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

1-[3-tert-butyl-1-(3-methoxy-4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 628.74 g/mol, XLogP of 7.79, 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-(3-methoxy-4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118317575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).