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

C32H34N6O5S2 — CID 23505782

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

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 23505782) has the molecular formula C32H34N6O5S2 and a molecular weight of 646.80 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 23505782
• Molecular Formula: C32H34N6O5S2
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.20
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3ccnc(NCc4cccs4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C32H34N6O5S2/c1-32(2,3)20-17-25(29(42-4)26(18-20)38-45(5,40)41)36-31(39)35-24-12-13-27(23-11-7-6-10-22(23)24)43-28-14-15-33-30(37-28)34-19-21-9-8-16-44-21/h6-18,38H,19H2,1-5H3,(H,33,34,37)(H2,35,36,39)
• InChIKey: PUHIBKFGTNOOOM-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 143.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	7.42
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-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 23505782) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

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

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(NCc4cccs4)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-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is PUHIBKFGTNOOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O5S2/c1-32(2,3)20-17-25(29(42-4)26(18-20)38-45(5,40)41)36-31(39)35-24-12-13-27(23-11-7-6-10-22(23)24)43-28-14-15-33-30(37-28)34-19-21-9-8-16-44-21/h6-18,38H,19H2,1-5H3,(H,33,34,37)(H2,35,36,39).

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

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 646.80 g/mol, XLogP of 7.42, 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-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 23505782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).