7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride

C25H28ClN9S — CID 153404899

About 7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride

7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride (PubChem CID 153404899) has the molecular formula C25H28ClN9S and a molecular weight of 522.08 g/mol. Its IUPAC name is 7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-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-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride
• PubChem CID: 153404899
• Molecular Formula: C25H28ClN9S
• Molecular Weight: 522.08 g/mol
• Exact Mass: 521.19
• IUPAC Name: 7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-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(N2CC3CCC(C2)C3N)s1.Cl
• InChI: InChI=1S/C25H27N9S.ClH/c1-14(2)30-20-8-21(22-6-5-18-7-15(9-26)10-29-34(18)22)28-11-19(20)24-31-32-25(35-24)33-12-16-3-4-17(13-33)23(16)27;/h5-8,10-11,14,16-17,23H,3-4,12-13,27H2,1-2H3,(H,28,30);1H
• InChIKey: VIGRUAWNGCNXCE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 121.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.08
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-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-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride (CID 153404899) is 7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-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-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-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-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-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(N2CC3CCC(C2)C3N)s1.Cl.

What is the InChIKey of 7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride?

The InChIKey is VIGRUAWNGCNXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9S.ClH/c1-14(2)30-20-8-21(22-6-5-18-7-15(9-26)10-29-34(18)22)28-11-19(20)24-31-32-25(35-24)33-12-16-3-4-17(13-33)23(16)27;/h5-8,10-11,14,16-17,23H,3-4,12-13,27H2,1-2H3,(H,28,30);1H.

What are the key properties of 7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride?

7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-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 522.08 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-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 153404899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).