[5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium

C25H32N9O3+ — CID 144908794

About [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium

[5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium (PubChem CID 144908794) has the molecular formula C25H32N9O3+ and a molecular weight of 506.59 g/mol. Its IUPAC name is [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium.

Molecular Properties

• Compound Name: [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium
• PubChem CID: 144908794
• Molecular Formula: C25H32N9O3+
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.26
• IUPAC Name: [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium
• SMILES: [H]/N=C/c1cc(-c2ccnc(Nc3cc([N+](=O)[O-])c(N4CCC(N(C)C)CC4)cc3OC)n2)cnc1[NH2+]C
• InChI: InChI=1S/C25H31N9O3/c1-27-24-16(14-26)11-17(15-29-24)19-5-8-28-25(30-19)31-20-12-22(34(35)36)21(13-23(20)37-4)33-9-6-18(7-10-33)32(2)3/h5,8,11-15,18,26H,6-7,9-10H2,1-4H3,(H,27,29)(H,28,30,31)/p+1/b26-14+
• InChIKey: KPWAYMRXXVOUDH-VULFUBBASA-O
• XLogP: 2.55
• TPSA: 150.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium?

The IUPAC name of [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium (CID 144908794) is [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium.

What is the SMILES notation for [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium?

The canonical SMILES for [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium is [H]/N=C/c1cc(-c2ccnc(Nc3cc([N+](=O)[O-])c(N4CCC(N(C)C)CC4)cc3OC)n2)cnc1[NH2+]C.

What is the InChIKey of [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium?

The InChIKey is KPWAYMRXXVOUDH-VULFUBBASA-O. The full InChI is InChI=1S/C25H31N9O3/c1-27-24-16(14-26)11-17(15-29-24)19-5-8-28-25(30-19)31-20-12-22(34(35)36)21(13-23(20)37-4)33-9-6-18(7-10-33)32(2)3/h5,8,11-15,18,26H,6-7,9-10H2,1-4H3,(H,27,29)(H,28,30,31)/p+1/b26-14+.

What are the key properties of [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium?

[5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium has a molecular weight of 506.59 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-3-methanimidoyl-2-pyridinyl]-methylazanium is sourced from PubChem (CID 144908794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).