[3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone

C21H25N5O3S — CID 126496391

About [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone

[3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 126496391) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 126496391
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
• SMILES: COc1cccc(C(=O)N2CCC(NC(O)c3sc4nnc(C)c(C)c4c3N)C2)c1
• InChI: InChI=1S/C21H25N5O3S/c1-11-12(2)24-25-20-16(11)17(22)18(30-20)19(27)23-14-7-8-26(10-14)21(28)13-5-4-6-15(9-13)29-3/h4-6,9,14,19,23,27H,7-8,10,22H2,1-3H3
• InChIKey: BLUOFKIDCSBPCS-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?

The IUPAC name of [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (CID 126496391) is [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.

What is the SMILES notation for [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?

The canonical SMILES for [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC(NC(O)c3sc4nnc(C)c(C)c4c3N)C2)c1.

What is the InChIKey of [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?

The InChIKey is BLUOFKIDCSBPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-11-12(2)24-25-20-16(11)17(22)18(30-20)19(27)23-14-7-8-26(10-14)21(28)13-5-4-6-15(9-13)29-3/h4-6,9,14,19,23,27H,7-8,10,22H2,1-3H3.

What are the key properties of [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?

[3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 427.53 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]amino]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 126496391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).