2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione

C41H44N12O4S — CID 156836644

About 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione (PubChem CID 156836644) has the molecular formula C41H44N12O4S and a molecular weight of 800.95 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione
• PubChem CID: 156836644
• Molecular Formula: C41H44N12O4S
• Molecular Weight: 800.95 g/mol
• Exact Mass: 800.33
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione
• SMILES: C/N=C/c1cnn2c(-c3cc(NC(C)C)c(-c4nnc(N5CCN(C[C@H]6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C41H44N12O4S/c1-24(2)45-32-18-33(34-7-5-28-16-26(19-42-3)20-44-53(28)34)43-21-31(32)38-47-48-41(58-38)50-14-12-49(13-15-50)22-25-10-11-51(23-25)27-4-6-29-30(17-27)40(57)52(39(29)56)35-8-9-36(54)46-37(35)55/h4-7,16-21,24-25,35H,8-15,22-23H2,1-3H3,(H,43,45)(H,46,54,55)/b42-19+/t25-,35?/m1/s1
• InChIKey: XHTFVTKIXSRNDM-FDAUDCHHSA-N
• XLogP: 3.83
• TPSA: 173.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.95
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione (CID 156836644) is 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione is C/N=C/c1cnn2c(-c3cc(NC(C)C)c(-c4nnc(N5CCN(C[C@H]6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)s4)cn3)ccc2c1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione?

The InChIKey is XHTFVTKIXSRNDM-FDAUDCHHSA-N. The full InChI is InChI=1S/C41H44N12O4S/c1-24(2)45-32-18-33(34-7-5-28-16-26(19-42-3)20-44-53(28)34)43-21-31(32)38-47-48-41(58-38)50-14-12-49(13-15-50)22-25-10-11-51(23-25)27-4-6-29-30(17-27)40(57)52(39(29)56)35-8-9-36(54)46-37(35)55/h4-7,16-21,24-25,35H,8-15,22-23H2,1-3H3,(H,43,45)(H,46,54,55)/b42-19+/t25-,35?/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione has a molecular weight of 800.95 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-[[4-[5-[6-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 156836644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).