1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C37H34N8O3 — CID 73296321

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73296321) has the molecular formula C37H34N8O3 and a molecular weight of 638.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 73296321
• Molecular Formula: C37H34N8O3
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.28
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5)n3)c3ccccc23)cc1
• InChI: InChI=1S/C37H34N8O3/c1-22-9-13-25(14-10-22)45-32(21-31(44-45)37(2,3)4)42-36(47)41-28-15-16-30(27-8-6-5-7-26(27)28)48-34-17-18-38-35(43-34)39-24-12-11-23-19-33(46)40-29(23)20-24/h5-18,20-21H,19H2,1-4H3,(H,40,46)(H,38,39,43)(H2,41,42,47)
• InChIKey: KXZHSSMCHVENBJ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 135.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73296321) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5)n3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is KXZHSSMCHVENBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8O3/c1-22-9-13-25(14-10-22)45-32(21-31(44-45)37(2,3)4)42-36(47)41-28-15-16-30(27-8-6-5-7-26(27)28)48-34-17-18-38-35(43-34)39-24-12-11-23-19-33(46)40-29(23)20-24/h5-18,20-21H,19H2,1-4H3,(H,40,46)(H,38,39,43)(H2,41,42,47).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 638.73 g/mol, XLogP of 8.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73296321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).