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

C36H49N7O5S — CID 10394904

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide (PubChem CID 10394904) has the molecular formula C36H49N7O5S and a molecular weight of 691.90 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
• PubChem CID: 10394904
• Molecular Formula: C36H49N7O5S
• Molecular Weight: 691.90 g/mol
• Exact Mass: 691.35
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
• SMILES: COc1c(NC(=O)c2cc3cccc(Oc4ccnc(CCN5CCN(C(C)(C)C)CC5)n4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C36H49N7O5S/c1-35(2,3)25-22-26(33(47-8)27(23-25)40-49(9,45)46)38-34(44)28-21-24-11-10-12-29(32(24)41(28)7)48-31-13-15-37-30(39-31)14-16-42-17-19-43(20-18-42)36(4,5)6/h10-13,15,21-23,40H,14,16-20H2,1-9H3,(H,38,44)
• InChIKey: HNSDUPBAZWFTHC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.90
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide (CID 10394904) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]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-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(CCN5CCN(C(C)(C)C)CC5)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-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?

The InChIKey is HNSDUPBAZWFTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O5S/c1-35(2,3)25-22-26(33(47-8)27(23-25)40-49(9,45)46)38-34(44)28-21-24-11-10-12-29(32(24)41(28)7)48-31-13-15-37-30(39-31)14-16-42-17-19-43(20-18-42)36(4,5)6/h10-13,15,21-23,40H,14,16-20H2,1-9H3,(H,38,44).

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide has a molecular weight of 691.90 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 10394904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).