10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol

C27H33N7O2 — CID 166800355

About 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol

10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol (PubChem CID 166800355) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol.

Molecular Properties

• Compound Name: 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol
• PubChem CID: 166800355
• Molecular Formula: C27H33N7O2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.27
• IUPAC Name: 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol
• SMILES: COc1cc(NCCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CC(O)CC3)n1
• InChI: InChI=1S/C27H33N7O2/c1-33(2)13-12-29-21-15-25(36-3)22(14-19(21)28)32-27-30-11-10-20(31-27)26-18-6-4-5-7-23(18)34-16-17(35)8-9-24(26)34/h4-7,10-11,14-15,17,29,35H,8-9,12-13,16,28H2,1-3H3,(H,30,31,32)
• InChIKey: SUYLMULZNQGPHA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 113.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?

The IUPAC name of 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol (CID 166800355) is 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol.

What is the SMILES notation for 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?

The canonical SMILES for 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol is COc1cc(NCCN(C)C)c(N)cc1Nc1nccc(-c2c3n(c4ccccc24)CC(O)CC3)n1.

What is the InChIKey of 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?

The InChIKey is SUYLMULZNQGPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-33(2)13-12-29-21-15-25(36-3)22(14-19(21)28)32-27-30-11-10-20(31-27)26-18-6-4-5-7-23(18)34-16-17(35)8-9-24(26)34/h4-7,10-11,14-15,17,29,35H,8-9,12-13,16,28H2,1-3H3,(H,30,31,32).

What are the key properties of 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?

10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol has a molecular weight of 487.61 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[5-amino-4-[2-(dimethylamino)ethylamino]-2-methoxyanilino]pyrimidin-4-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol is sourced from PubChem (CID 166800355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).