8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine

C22H29N11 — CID 70900887

About 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine

8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine (PubChem CID 70900887) has the molecular formula C22H29N11 and a molecular weight of 447.55 g/mol. Its IUPAC name is 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine.

Molecular Properties

• Compound Name: 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine
• PubChem CID: 70900887
• Molecular Formula: C22H29N11
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.26
• IUPAC Name: 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine
• SMILES: CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)c3ncc(N)n3n2)cc1-n1cnnc1
• InChI: InChI=1S/C22H29N11/c1-30(2)8-9-31(3)18-7-6-16(10-19(18)32-13-25-26-14-32)28-21-11-17(27-15-4-5-15)22-24-12-20(23)33(22)29-21/h6-7,10-15,27H,4-5,8-9,23H2,1-3H3,(H,28,29)
• InChIKey: ACUVGCDIFIDMAE-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine?

The IUPAC name of 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine (CID 70900887) is 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine.

What is the SMILES notation for 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine?

The canonical SMILES for 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine is CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)c3ncc(N)n3n2)cc1-n1cnnc1.

What is the InChIKey of 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine?

The InChIKey is ACUVGCDIFIDMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N11/c1-30(2)8-9-31(3)18-7-6-16(10-19(18)32-13-25-26-14-32)28-21-11-17(27-15-4-5-15)22-24-12-20(23)33(22)29-21/h6-7,10-15,27H,4-5,8-9,23H2,1-3H3,(H,28,29).

What are the key properties of 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine?

8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine has a molecular weight of 447.55 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-cyclopropyl-6-N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(1,2,4-triazol-4-yl)phenyl]imidazo[1,2-b]pyridazine-3,6,8-triamine is sourced from PubChem (CID 70900887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).