1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

C25H29N9O2 — CID 166799144

About 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 166799144) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• PubChem CID: 166799144
• Molecular Formula: C25H29N9O2
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.24
• IUPAC Name: 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ccc(CN(C)C)nn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C25H29N9O2/c1-6-21(35)18-13-26-23(29-22-11-10-16(30-31-22)14-33(2)3)12-20(18)28-19-9-7-8-17(24(19)36-5)25-27-15-34(4)32-25/h7-13,15H,6,14H2,1-5H3,(H2,26,28,29,31)
• InChIKey: MJEQMJWUUJNFBC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 166799144) is 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(CN(C)C)nn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The InChIKey is MJEQMJWUUJNFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-6-21(35)18-13-26-23(29-22-11-10-16(30-31-22)14-33(2)3)12-20(18)28-19-9-7-8-17(24(19)36-5)25-27-15-34(4)32-25/h7-13,15H,6,14H2,1-5H3,(H2,26,28,29,31).

What are the key properties of 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 487.57 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).