N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide

C34H41N7O5S — CID 24968244

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24968244) has the molecular formula C34H41N7O5S and a molecular weight of 659.81 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide
• PubChem CID: 24968244
• Molecular Formula: C34H41N7O5S
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.29
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide
• SMILES: COc1c(NC(=O)C(=O)c2ccc(Nc3nccc(N4CC(C)NC(C)C4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C34H41N7O5S/c1-20-18-41(19-21(2)36-20)29-14-15-35-33(39-29)38-26-13-12-25(23-10-8-9-11-24(23)26)30(42)32(43)37-27-16-22(34(3,4)5)17-28(31(27)46-6)40-47(7,44)45/h8-17,20-21,36,40H,18-19H2,1-7H3,(H,37,43)(H,35,38,39)
• InChIKey: AYCIVNCRUZSDKI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 154.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide (CID 24968244) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide is COc1c(NC(=O)C(=O)c2ccc(Nc3nccc(N4CC(C)NC(C)C4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide?

The InChIKey is AYCIVNCRUZSDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5S/c1-20-18-41(19-21(2)36-20)29-14-15-35-33(39-29)38-26-13-12-25(23-10-8-9-11-24(23)26)30(42)32(43)37-27-16-22(34(3,4)5)17-28(31(27)46-6)40-47(7,44)45/h8-17,20-21,36,40H,18-19H2,1-7H3,(H,37,43)(H,35,38,39).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 659.81 g/mol, XLogP of 5.06, 9 rotatable bonds, 4 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]-2-[4-[[4-(3,5-dimethylpiperazin-1-yl)pyrimidin-2-yl]amino]naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24968244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).