1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea

C34H43N7O6S — CID 90891153

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 90891153) has the molecular formula C34H43N7O6S and a molecular weight of 677.83 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 90891153
• Molecular Formula: C34H43N7O6S
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.30
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CCN(c1nc(C)cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1)N1CCOCC1
• InChI: InChI=1S/C34H43N7O6S/c1-8-41(40-15-17-46-18-16-40)32-35-22(2)19-30(38-32)47-29-14-13-26(24-11-9-10-12-25(24)29)36-33(42)37-27-20-23(34(3,4)5)21-28(31(27)45-6)39-48(7,43)44/h9-14,19-21,39H,8,15-18H2,1-7H3,(H2,36,37,42)
• InChIKey: YLBVYYFMROPYFN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 147.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 90891153) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea is CCN(c1nc(C)cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1)N1CCOCC1.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is YLBVYYFMROPYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O6S/c1-8-41(40-15-17-46-18-16-40)32-35-22(2)19-30(38-32)47-29-14-13-26(24-11-9-10-12-25(24)29)36-33(42)37-27-20-23(34(3,4)5)21-28(31(27)45-6)39-48(7,43)44/h9-14,19-21,39H,8,15-18H2,1-7H3,(H2,36,37,42).

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 677.83 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[ethyl(morpholin-4-yl)amino]-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 90891153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).