1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C33H35N7O5S — CID 86275088

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 86275088) has the molecular formula C33H35N7O5S and a molecular weight of 641.75 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 86275088
• Molecular Formula: C33H35N7O5S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.24
• IUPAC Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c4ccccc34)n2)cc(S(=O)(=O)C2CC2)c1
• InChI: InChI=1S/C33H35N7O5S/c1-33(2,3)28-19-29(40(4)39-28)37-32(41)36-26-12-13-27(25-9-7-6-8-24(25)26)45-30-14-15-34-31(38-30)35-20-16-21(44-5)18-23(17-20)46(42,43)22-10-11-22/h6-9,12-19,22H,10-11H2,1-5H3,(H,34,35,38)(H2,36,37,41)
• InChIKey: LUOYPPQEEBEDSR-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 149.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 86275088) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c4ccccc34)n2)cc(S(=O)(=O)C2CC2)c1.

What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is LUOYPPQEEBEDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O5S/c1-33(2,3)28-19-29(40(4)39-28)37-32(41)36-26-12-13-27(25-9-7-6-8-24(25)26)45-30-14-15-34-31(38-30)35-20-16-21(44-5)18-23(17-20)46(42,43)22-10-11-22/h6-9,12-19,22H,10-11H2,1-5H3,(H,34,35,38)(H2,36,37,41).

What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 641.75 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 86275088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).