1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C33H34N8O3 — CID 134427037

About 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 134427037) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 134427037
• Molecular Formula: C33H34N8O3
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.28
• IUPAC Name: 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NC4CC4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C33H34N8O3/c1-3-4-7-23-20-29(41(40-23)24-14-10-21(2)11-15-24)37-33(43)36-27-16-17-28(26-9-6-5-8-25(26)27)44-30-18-19-34-31(38-30)39-32(42)35-22-12-13-22/h5-6,8-11,14-20,22H,3-4,7,12-13H2,1-2H3,(H2,36,37,43)(H2,34,35,38,39,42)
• InChIKey: BTKMBNIFLNQGFD-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 135.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 134427037) is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)NC4CC4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1.

What is the InChIKey of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is BTKMBNIFLNQGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-3-4-7-23-20-29(41(40-23)24-14-10-21(2)11-15-24)37-33(43)36-27-16-17-28(26-9-6-5-8-25(26)27)44-30-18-19-34-31(38-30)39-32(42)35-22-12-13-22/h5-6,8-11,14-20,22H,3-4,7,12-13H2,1-2H3,(H2,36,37,43)(H2,34,35,38,39,42).

What are the key properties of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 590.69 g/mol, XLogP of 7.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 134427037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).