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

C37H37N7O3 — CID 130315465

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

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 130315465) has the molecular formula C37H37N7O3 and a molecular weight of 627.75 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 130315465
• Molecular Formula: C37H37N7O3
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.30
• IUPAC Name: 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(OC)cc4C)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C37H37N7O3/c1-5-6-9-26-23-34(44(43-26)27-14-12-24(2)13-15-27)41-37(45)40-32-18-19-33(30-11-8-7-10-29(30)32)47-35-20-21-38-36(42-35)39-31-17-16-28(46-4)22-25(31)3/h7-8,10-23H,5-6,9H2,1-4H3,(H,38,39,42)(H2,40,41,45)
• InChIKey: LWJHAIWLKZGSFY-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 115.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 130315465) is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)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-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(OC)cc4C)n3)c3ccccc23)n(-c2ccc(C)cc2)n1.

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

The InChIKey is LWJHAIWLKZGSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O3/c1-5-6-9-26-23-34(44(43-26)27-14-12-24(2)13-15-27)41-37(45)40-32-18-19-33(30-11-8-7-10-29(30)32)47-35-20-21-38-36(42-35)39-31-17-16-28(46-4)22-25(31)3/h7-8,10-23H,5-6,9H2,1-4H3,(H,38,39,42)(H2,40,41,45).

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

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 627.75 g/mol, XLogP of 8.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 130315465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).