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

C36H36N8O3 — CID 118317227

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

1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118317227) has the molecular formula C36H36N8O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118317227
• Molecular Formula: C36H36N8O3
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.29
• IUPAC Name: 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(CO)cn4)c3)c3ccccc23)c1
• InChI: InChI=1S/C36H36N8O3/c1-23-8-7-9-26(16-23)44-34(18-31(43-44)36(2,3)4)42-35(46)40-29-12-13-30(28-11-6-5-10-27(28)29)47-22-24-14-15-37-32(17-24)41-33-20-38-25(21-45)19-39-33/h5-20,45H,21-22H2,1-4H3,(H,37,39,41)(H2,40,42,46)
• InChIKey: DXXCCKXIZFHYPY-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 139.11 Ų
• H-Bond Donors: 4
• 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	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118317227) is 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(CO)cn4)c3)c3ccccc23)c1.

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

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

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

1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 628.74 g/mol, XLogP of 7.28, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118317227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).