1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C34H43N7O6S — CID 10190077

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 10190077) 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-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 10190077
• 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-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(NCCN4CCOCC4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C34H43N7O6S/c1-22-19-30(39-32(36-22)35-13-14-41-15-17-46-18-16-41)47-29-12-11-26(24-9-7-8-10-25(24)29)37-33(42)38-27-20-23(34(2,3)4)21-28(31(27)45-5)40-48(6,43)44/h7-12,19-21,40H,13-18H2,1-6H3,(H,35,36,39)(H2,37,38,42)
• InChIKey: LXBJRNDYSRMGTP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 156.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 10190077) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

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

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3cc(C)nc(NCCN4CCOCC4)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-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is LXBJRNDYSRMGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O6S/c1-22-19-30(39-32(36-22)35-13-14-41-15-17-46-18-16-41)47-29-12-11-26(24-9-7-8-10-25(24)29)37-33(42)38-27-20-23(34(2,3)4)21-28(31(27)45-5)40-48(6,43)44/h7-12,19-21,40H,13-18H2,1-6H3,(H,35,36,39)(H2,37,38,42).

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

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 677.83 g/mol, XLogP of 5.80, 11 rotatable bonds, 4 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-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 10190077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).