5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid

C29H29N5O5S — CID 123291944

About 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid (PubChem CID 123291944) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid
• PubChem CID: 123291944
• Molecular Formula: C29H29N5O5S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.19
• IUPAC Name: 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid
• SMILES: CC(C)(C)c1cc(NC(=O)C(=O)c2ccc(Nc3ccnc(N4CCOCC4)n3)c3ccccc23)c(C(=O)O)s1
• InChI: InChI=1S/C29H29N5O5S/c1-29(2,3)22-16-21(25(40-22)27(37)38)32-26(36)24(35)19-8-9-20(18-7-5-4-6-17(18)19)31-23-10-11-30-28(33-23)34-12-14-39-15-13-34/h4-11,16H,12-15H2,1-3H3,(H,32,36)(H,37,38)(H,30,31,33)
• InChIKey: SZWVQAYETMGKJY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid (CID 123291944) is 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid is CC(C)(C)c1cc(NC(=O)C(=O)c2ccc(Nc3ccnc(N4CCOCC4)n3)c3ccccc23)c(C(=O)O)s1.

What is the InChIKey of 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid?

The InChIKey is SZWVQAYETMGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-29(2,3)22-16-21(25(40-22)27(37)38)32-26(36)24(35)19-8-9-20(18-7-5-4-6-17(18)19)31-23-10-11-30-28(33-23)34-12-14-39-15-13-34/h4-11,16H,12-15H2,1-3H3,(H,32,36)(H,37,38)(H,30,31,33).

What are the key properties of 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid?

5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 559.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[[2-[4-[(2-morpholin-4-ylpyrimidin-4-yl)amino]naphthalen-1-yl]-2-oxoacetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 123291944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).