7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride

C22H23ClN8S — CID 146441543

About 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride

7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride (PubChem CID 146441543) has the molecular formula C22H23ClN8S and a molecular weight of 467.00 g/mol. Its IUPAC name is 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride
• PubChem CID: 146441543
• Molecular Formula: C22H23ClN8S
• Molecular Weight: 467.00 g/mol
• Exact Mass: 466.15
• IUPAC Name: 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(N)C2)s1.Cl
• InChI: InChI=1S/C22H22N8S.ClH/c1-12(2)27-18-8-19(20-4-3-16-5-13(9-23)10-26-30(16)20)25-11-17(18)22-29-28-21(31-22)14-6-15(24)7-14;/h3-5,8,10-12,14-15H,6-7,24H2,1-2H3,(H,25,27);1H
• InChIKey: VMKCSXXOUQFXLJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 117.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.00
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride?

The IUPAC name of 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride (CID 146441543) is 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride.

What is the SMILES notation for 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride?

The canonical SMILES for 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(N)C2)s1.Cl.

What is the InChIKey of 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride?

The InChIKey is VMKCSXXOUQFXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8S.ClH/c1-12(2)27-18-8-19(20-4-3-16-5-13(9-23)10-26-30(16)20)25-11-17(18)22-29-28-21(31-22)14-6-15(24)7-14;/h3-5,8,10-12,14-15H,6-7,24H2,1-2H3,(H,25,27);1H.

What are the key properties of 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride?

7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride has a molecular weight of 467.00 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 146441543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).