1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C38H36N8O3 — CID 144581991

About 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 144581991) has the molecular formula C38H36N8O3 and a molecular weight of 652.76 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 144581991
• Molecular Formula: C38H36N8O3
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.29
• IUPAC Name: 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)CC(=O)N5C)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C38H36N8O3/c1-4-5-8-27-23-34(46(44-27)28-14-11-24(2)12-15-28)42-38(48)41-31-16-18-33(30-10-7-6-9-29(30)31)49-35-19-20-39-37(43-35)40-26-13-17-32-25(21-26)22-36(47)45(32)3/h6-7,9-21,23H,4-5,8,22H2,1-3H3,(H,39,40,43)(H2,41,42,48)
• InChIKey: YNMLTLLBLVFKAM-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	8.17
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-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 144581991) is 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]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-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)CC(=O)N5C)n3)c3ccccc23)n(-c2ccc(C)cc2)n1.

What is the InChIKey of 1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is YNMLTLLBLVFKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N8O3/c1-4-5-8-27-23-34(46(44-27)28-14-11-24(2)12-15-28)42-38(48)41-31-16-18-33(30-10-7-6-9-29(30)31)49-35-19-20-39-37(43-35)40-26-13-17-32-25(21-26)22-36(47)45(32)3/h6-7,9-21,23H,4-5,8,22H2,1-3H3,(H,39,40,43)(H2,41,42,48).

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

1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 652.76 g/mol, XLogP of 8.17, 10 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-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 144581991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).