2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol

C23H33N9O2 — CID 148778446

About 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol

2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 148778446) has the molecular formula C23H33N9O2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol
• PubChem CID: 148778446
• Molecular Formula: C23H33N9O2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.28
• IUPAC Name: 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2cccnc2C(C)(C)O)n1
• InChI: InChI=1S/C23H33N9O2/c1-23(2,33)20-16(8-7-9-25-20)28-21-26-14-27-22(30-21)29-17-12-15(24)18(13-19(17)34-6)32(5)11-10-31(3)4/h7-9,12-14,33H,10-11,24H2,1-6H3,(H2,26,27,28,29,30)
• InChIKey: OJVCTNKFFRJYSG-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol (CID 148778446) is 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2cccnc2C(C)(C)O)n1.

What is the InChIKey of 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol?

The InChIKey is OJVCTNKFFRJYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N9O2/c1-23(2,33)20-16(8-7-9-25-20)28-21-26-14-27-22(30-21)29-17-12-15(24)18(13-19(17)34-6)32(5)11-10-31(3)4/h7-9,12-14,33H,10-11,24H2,1-6H3,(H2,26,27,28,29,30).

What are the key properties of 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol?

2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 467.58 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 148778446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).