4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide

C28H38N8O3S — CID 142557150

About 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide

4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 142557150) has the molecular formula C28H38N8O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 142557150
• Molecular Formula: C28H38N8O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.28
• IUPAC Name: 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CNS(=O)(=O)CN1CCc2ccc(Nc3ncc(C(=O)NC(C)C)c(Nc4ccnc(C(C)(C)C)c4)n3)cc2C1
• InChI: InChI=1S/C28H38N8O3S/c1-18(2)32-26(37)23-15-31-27(35-25(23)33-22-9-11-30-24(14-22)28(3,4)5)34-21-8-7-19-10-12-36(16-20(19)13-21)17-40(38,39)29-6/h7-9,11,13-15,18,29H,10,12,16-17H2,1-6H3,(H,32,37)(H2,30,31,33,34,35)
• InChIKey: WMVJRQFVPOCQFG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 141.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide (CID 142557150) is 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide is CNS(=O)(=O)CN1CCc2ccc(Nc3ncc(C(=O)NC(C)C)c(Nc4ccnc(C(C)(C)C)c4)n3)cc2C1.

What is the InChIKey of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is WMVJRQFVPOCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3S/c1-18(2)32-26(37)23-15-31-27(35-25(23)33-22-9-11-30-24(14-22)28(3,4)5)34-21-8-7-19-10-12-36(16-20(19)13-21)17-40(38,39)29-6/h7-9,11,13-15,18,29H,10,12,16-17H2,1-6H3,(H,32,37)(H2,30,31,33,34,35).

What are the key properties of 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide?

4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 566.73 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-tert-butyl-4-pyridinyl)amino]-2-[[2-(methylsulfamoylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 142557150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).