1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C30H36N6O5S — CID 23505835

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 23505835) has the molecular formula C30H36N6O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 23505835
• Molecular Formula: C30H36N6O5S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.25
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CCCNc1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1
• InChI: InChI=1S/C30H36N6O5S/c1-7-15-31-28-32-16-14-26(35-28)41-25-13-12-22(20-10-8-9-11-21(20)25)33-29(37)34-23-17-19(30(2,3)4)18-24(27(23)40-5)36-42(6,38)39/h8-14,16-18,36H,7,15H2,1-6H3,(H,31,32,35)(H2,33,34,37)
• InChIKey: YZEKOOLPBALBHO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 143.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 23505835) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CCCNc1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is YZEKOOLPBALBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5S/c1-7-15-31-28-32-16-14-26(35-28)41-25-13-12-22(20-10-8-9-11-21(20)25)33-29(37)34-23-17-19(30(2,3)4)18-24(27(23)40-5)36-42(6,38)39/h8-14,16-18,36H,7,15H2,1-6H3,(H,31,32,35)(H2,33,34,37).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 592.72 g/mol, XLogP of 6.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 23505835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).