5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile

C21H23N7OS — CID 123742923

About 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile

5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile (PubChem CID 123742923) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile
• PubChem CID: 123742923
• Molecular Formula: C21H23N7OS
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.17
• IUPAC Name: 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile
• SMILES: Cc1nnc2sc(C(O)N3CC4CN(c5ccc(C#N)nc5)CC4C3)c(N)c2c1C
• InChI: InChI=1S/C21H23N7OS/c1-11-12(2)25-26-20-17(11)18(23)19(30-20)21(29)28-9-13-7-27(8-14(13)10-28)16-4-3-15(5-22)24-6-16/h3-4,6,13-14,21,29H,7-10,23H2,1-2H3
• InChIKey: GTPLFJWTGCSMPW-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile?

The IUPAC name of 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile (CID 123742923) is 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile is Cc1nnc2sc(C(O)N3CC4CN(c5ccc(C#N)nc5)CC4C3)c(N)c2c1C.

What is the InChIKey of 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile?

The InChIKey is GTPLFJWTGCSMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-11-12(2)25-26-20-17(11)18(23)19(30-20)21(29)28-9-13-7-27(8-14(13)10-28)16-4-3-15(5-22)24-6-16/h3-4,6,13-14,21,29H,7-10,23H2,1-2H3.

What are the key properties of 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile?

5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile has a molecular weight of 421.53 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-hydroxymethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 123742923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).