N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide

C31H36N8O5S — CID 23540350

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide (PubChem CID 23540350) has the molecular formula C31H36N8O5S and a molecular weight of 632.75 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
• PubChem CID: 23540350
• Molecular Formula: C31H36N8O5S
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.25
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
• SMILES: COc1c(NC(=O)c2cc3cccc(Oc4ccnc(NCCn5ccnc5)n4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C31H36N8O5S/c1-31(2,3)21-17-22(28(43-5)23(18-21)37-45(6,41)42)35-29(40)24-16-20-8-7-9-25(27(20)38(24)4)44-26-10-11-33-30(36-26)34-13-15-39-14-12-32-19-39/h7-12,14,16-19,37H,13,15H2,1-6H3,(H,35,40)(H,33,34,36)
• InChIKey: GPXSQKGFGADLOO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 154.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide (CID 23540350) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(NCCn5ccnc5)n4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?

The InChIKey is GPXSQKGFGADLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O5S/c1-31(2,3)21-17-22(28(43-5)23(18-21)37-45(6,41)42)35-29(40)24-16-20-8-7-9-25(27(20)38(24)4)44-26-10-11-33-30(36-26)34-13-15-39-14-12-32-19-39/h7-12,14,16-19,37H,13,15H2,1-6H3,(H,35,40)(H,33,34,36).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide has a molecular weight of 632.75 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 23540350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).