1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea

C30H37N7O5S — CID 20742750

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea (PubChem CID 20742750) has the molecular formula C30H37N7O5S and a molecular weight of 607.74 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea
• PubChem CID: 20742750
• Molecular Formula: C30H37N7O5S
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.26
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3ncnc(NCC(C)C)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C30H37N7O5S/c1-18(2)16-31-27-32-17-33-29(36-27)42-25-13-12-22(20-10-8-9-11-21(20)25)34-28(38)35-23-14-19(30(3,4)5)15-24(26(23)41-6)37-43(7,39)40/h8-15,17-18,37H,16H2,1-7H3,(H2,34,35,38)(H,31,32,33,36)
• InChIKey: PXIMIUJAVULGAH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 156.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea (CID 20742750) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3ncnc(NCC(C)C)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea?

The InChIKey is PXIMIUJAVULGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O5S/c1-18(2)16-31-27-32-17-33-29(36-27)42-25-13-12-22(20-10-8-9-11-21(20)25)34-28(38)35-23-14-19(30(3,4)5)15-24(26(23)41-6)37-43(7,39)40/h8-15,17-18,37H,16H2,1-7H3,(H2,34,35,38)(H,31,32,33,36).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea has a molecular weight of 607.74 g/mol, XLogP of 6.21, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[4-(2-methylpropylamino)-1,3,5-triazin-2-yl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 20742750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).