7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C24H25N9OS — CID 167475074

About 7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 167475074) has the molecular formula C24H25N9OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 167475074
• Molecular Formula: C24H25N9OS
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.19
• IUPAC Name: 7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: N#Cc1cnn2c(-c3cc(NC4CCOCC4)c(-c4nnc(N5CCNCC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C24H25N9OS/c25-13-16-11-18-1-2-22(33(18)28-14-16)21-12-20(29-17-3-9-34-10-4-17)19(15-27-21)23-30-31-24(35-23)32-7-5-26-6-8-32/h1-2,11-12,14-15,17,26H,3-10H2,(H,27,29)
• InChIKey: VGDIJSCQDQGJIF-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 116.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 167475074) is 7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

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

The canonical SMILES for 7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnn2c(-c3cc(NC4CCOCC4)c(-c4nnc(N5CCNCC5)s4)cn3)ccc2c1.

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

The InChIKey is VGDIJSCQDQGJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9OS/c25-13-16-11-18-1-2-22(33(18)28-14-16)21-12-20(29-17-3-9-34-10-4-17)19(15-27-21)23-30-31-24(35-23)32-7-5-26-6-8-32/h1-2,11-12,14-15,17,26H,3-10H2,(H,27,29).

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

7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 487.59 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 167475074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).