5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide

C₂₇H₃₀N₁₀O₂S — CID 156836926

About 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide

5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide (PubChem CID 156836926) has the molecular formula C₂₇H₃₀N₁₀O₂S and a molecular weight of 558.67 g/mol. Its IUPAC name is 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide
• PubChem CID: 156836926
• Molecular Formula: C₂₇H₃₀N₁₀O₂S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.23
• IUPAC Name: 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(C(=O)CCCC(N)=O)CC2)s1
• InChI: InChI=1S/C27H30N10O2S/c1-17(2)32-21-13-22(23-7-6-19-12-18(14-28)15-31-37(19)23)30-16-20(21)26-33-34-27(40-26)36-10-8-35(9-11-36)25(39)5-3-4-24(29)38/h6-7,12-13,15-17H,3-5,8-11H2,1-2H3,(H2,29,38)(H,30,32)
• InChIKey: YHAPVXNSFQEPID-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 158.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide?

The IUPAC name of 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide (CID 156836926) is 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide.

What is the SMILES notation for 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide?

The canonical SMILES for 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(C(=O)CCCC(N)=O)CC2)s1.

What is the InChIKey of 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide?

The InChIKey is YHAPVXNSFQEPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O2S/c1-17(2)32-21-13-22(23-7-6-19-12-18(14-28)15-31-37(19)23)30-16-20(21)26-33-34-27(40-26)36-10-8-35(9-11-36)25(39)5-3-4-24(29)38/h6-7,12-13,15-17H,3-5,8-11H2,1-2H3,(H2,29,38)(H,30,32).

What are the key properties of 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide?

5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide has a molecular weight of 558.67 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 156836926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156836926 — identifiers, structure, computed properties (public domain)

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