N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide

C28H29N5O5S — CID 11854236

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide (PubChem CID 11854236) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide
• PubChem CID: 11854236
• Molecular Formula: C28H29N5O5S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide
• SMILES: COc1c(NC(=O)C(=O)c2ccc(Nc3ccncn3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C28H29N5O5S/c1-28(2,3)17-14-22(26(38-4)23(15-17)33-39(5,36)37)32-27(35)25(34)20-10-11-21(19-9-7-6-8-18(19)20)31-24-12-13-29-16-30-24/h6-16,33H,1-5H3,(H,32,35)(H,29,30,31)
• InChIKey: UJXXDZNSOYGBGR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide (CID 11854236) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide is COc1c(NC(=O)C(=O)c2ccc(Nc3ccncn3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide?

The InChIKey is UJXXDZNSOYGBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-28(2,3)17-14-22(26(38-4)23(15-17)33-39(5,36)37)32-27(35)25(34)20-10-11-21(19-9-7-6-8-18(19)20)31-24-12-13-29-16-30-24/h6-16,33H,1-5H3,(H,32,35)(H,29,30,31).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide has a molecular weight of 547.64 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyrimidin-4-ylamino)naphthalen-1-yl]acetamide is sourced from PubChem (CID 11854236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).