4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C24H30N5O2S+ — CID 4160294

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4160294) has the molecular formula C24H30N5O2S+ and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 4160294
• Molecular Formula: C24H30N5O2S+
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.21
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCC[NH+]2CCOCC2)sc2ncnc(N3CCc4ccccc4C3)c12
• InChI: InChI=1S/C24H29N5O2S/c1-17-20-22(29-10-7-18-5-2-3-6-19(18)15-29)26-16-27-24(20)32-21(17)23(30)25-8-4-9-28-11-13-31-14-12-28/h2-3,5-6,16H,4,7-15H2,1H3,(H,25,30)/p+1
• InChIKey: YXWURMUSNNZKID-UHFFFAOYSA-O
• XLogP: 1.60
• TPSA: 71.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4160294) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCC[NH+]2CCOCC2)sc2ncnc(N3CCc4ccccc4C3)c12.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is YXWURMUSNNZKID-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N5O2S/c1-17-20-22(29-10-7-18-5-2-3-6-19(18)15-29)26-16-27-24(20)32-21(17)23(30)25-8-4-9-28-11-13-31-14-12-28/h2-3,5-6,16H,4,7-15H2,1H3,(H,25,30)/p+1.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?

4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4160294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).