6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide

C30H33N7O3 — CID 59258565

About 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide

6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 59258565) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
• PubChem CID: 59258565
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
• SMILES: Cc1[nH]c2ccc(NC(=O)c3cc(NCC(=O)N4CCc5ccccc5C4)nc(N4CCOCC4)n3)cc2c1C
• InChI: InChI=1S/C30H33N7O3/c1-19-20(2)32-25-8-7-23(15-24(19)25)33-29(39)26-16-27(35-30(34-26)36-11-13-40-14-12-36)31-17-28(38)37-10-9-21-5-3-4-6-22(21)18-37/h3-8,15-16,32H,9-14,17-18H2,1-2H3,(H,33,39)(H,31,34,35)
• InChIKey: YVAIBLCPHDHIDD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?

The IUPAC name of 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide (CID 59258565) is 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide.

What is the SMILES notation for 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide is Cc1[nH]c2ccc(NC(=O)c3cc(NCC(=O)N4CCc5ccccc5C4)nc(N4CCOCC4)n3)cc2c1C.

What is the InChIKey of 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?

The InChIKey is YVAIBLCPHDHIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-19-20(2)32-25-8-7-23(15-24(19)25)33-29(39)26-16-27(35-30(34-26)36-11-13-40-14-12-36)31-17-28(38)37-10-9-21-5-3-4-6-22(21)18-37/h3-8,15-16,32H,9-14,17-18H2,1-2H3,(H,33,39)(H,31,34,35).

What are the key properties of 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?

6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 59258565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).