tert-butyl 4-[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]piperidine-1-carboxylate

C32H40N10O2S — CID 156836951

About tert-butyl 4-[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]piperidine-1-carboxylate

tert-butyl 4-[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]piperidine-1-carboxylate (PubChem CID 156836951) has the molecular formula C32H40N10O2S and a molecular weight of 628.81 g/mol. Its IUPAC name is tert-butyl 4-[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]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[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]piperidine-1-carboxylate
• PubChem CID: 156836951
• Molecular Formula: C32H40N10O2S
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.31
• IUPAC Name: tert-butyl 4-[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]piperidine-1-carboxylate
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)s1
• InChI: InChI=1S/C32H40N10O2S/c1-21(2)36-26-17-27(28-7-6-24-16-22(18-33)19-35-42(24)28)34-20-25(26)29-37-38-30(45-29)40-14-12-39(13-15-40)23-8-10-41(11-9-23)31(43)44-32(3,4)5/h6-7,16-17,19-21,23H,8-15H2,1-5H3,(H,34,36)
• InChIKey: FDDOSRVDAYXRKR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 127.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[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]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[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]piperidine-1-carboxylate (CID 156836951) is tert-butyl 4-[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]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[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]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[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]piperidine-1-carboxylate is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)s1.

What is the InChIKey of tert-butyl 4-[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]piperidine-1-carboxylate?

The InChIKey is FDDOSRVDAYXRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N10O2S/c1-21(2)36-26-17-27(28-7-6-24-16-22(18-33)19-35-42(24)28)34-20-25(26)29-37-38-30(45-29)40-14-12-39(13-15-40)23-8-10-41(11-9-23)31(43)44-32(3,4)5/h6-7,16-17,19-21,23H,8-15H2,1-5H3,(H,34,36).

What are the key properties of tert-butyl 4-[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]piperidine-1-carboxylate?

tert-butyl 4-[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]piperidine-1-carboxylate has a molecular weight of 628.81 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[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]piperidine-1-carboxylate is sourced from PubChem (CID 156836951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).