7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile

C122H146BClN32O11S4 — CID 158423734

About 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 158423734) has the molecular formula C122H146BClN32O11S4 and a molecular weight of 2411.26 g/mol. Its IUPAC name is 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 158423734
• Molecular Formula: C122H146BClN32O11S4
• Molecular Weight: 2411.26 g/mol
• Exact Mass: 2409.05
• IUPAC Name: 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(N)CC2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(NC(=O)C3(C)COC3)CC2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(NC(=O)OC(C)(C)C)CC2)s1.CC(C)Nc1cc(Cl)ncc1-c1nnc(C2CCC(NC(=O)OC(C)(C)C)CC2)s1.CC1(C(=O)O)COC1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C
• InChI: InChI=1S/C29H32N8O2S.C29H34N8O2S.C24H26N8S.C21H30ClN5O2S.C14H16BN3O2.C5H8O3/c1-17(2)33-23-11-24(25-9-8-21-10-18(12-30)13-32-37(21)25)31-14-22(23)27-36-35-26(40-27)19-4-6-20(7-5-19)34-28(38)29(3)15-39-16-29;1-17(2)33-23-13-24(25-11-10-21-12-18(14-30)15-32-37(21)25)31-16-22(23)27-36-35-26(40-27)19-6-8-20(9-7-19)34-28(38)39-29(3,4)5;1-14(2)29-20-10-21(22-8-7-18-9-15(11-25)12-28-32(18)22)27-13-19(20)24-31-30-23(33-24)16-3-5-17(26)6-4-16;1-12(2)24-16-10-17(22)23-11-15(16)19-27-26-18(30-19)13-6-8-14(9-7-13)25-20(28)29-21(3,4)5;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-5(4(6)7)2-8-3-5/h8-11,13-14,17,19-20H,4-7,15-16H2,1-3H3,(H,31,33)(H,34,38);10-13,15-17,19-20H,6-9H2,1-5H3,(H,31,33)(H,34,38);7-10,12-14,16-17H,3-6,26H2,1-2H3,(H,27,29);10-14H,6-9H2,1-5H3,(H,23,24)(H,25,28);5-7,9H,1-4H3;2-3H2,1H3,(H,6,7)
• InChIKey: HAUIYVRIJDQRRM-UHFFFAOYSA-N
• XLogP: 22.77
• TPSA: 573.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2411.26
LogP ≤ 5	22.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 158423734) is 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(N)CC2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(NC(=O)C3(C)COC3)CC2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(NC(=O)OC(C)(C)C)CC2)s1.CC(C)Nc1cc(Cl)ncc1-c1nnc(C2CCC(NC(=O)OC(C)(C)C)CC2)s1.CC1(C(=O)O)COC1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.

What is the InChIKey of 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is HAUIYVRIJDQRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2S.C29H34N8O2S.C24H26N8S.C21H30ClN5O2S.C14H16BN3O2.C5H8O3/c1-17(2)33-23-11-24(25-9-8-21-10-18(12-30)13-32-37(21)25)31-14-22(23)27-36-35-26(40-27)19-4-6-20(7-5-19)34-28(38)29(3)15-39-16-29;1-17(2)33-23-13-24(25-11-10-21-12-18(14-30)15-32-37(21)25)31-16-22(23)27-36-35-26(40-27)19-6-8-20(9-7-19)34-28(38)39-29(3,4)5;1-14(2)29-20-10-21(22-8-7-18-9-15(11-25)12-28-32(18)22)27-13-19(20)24-31-30-23(33-24)16-3-5-17(26)6-4-16;1-12(2)24-16-10-17(22)23-11-15(16)19-27-26-18(30-19)13-6-8-14(9-7-13)25-20(28)29-21(3,4)5;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-5(4(6)7)2-8-3-5/h8-11,13-14,17,19-20H,4-7,15-16H2,1-3H3,(H,31,33)(H,34,38);10-13,15-17,19-20H,6-9H2,1-5H3,(H,31,33)(H,34,38);7-10,12-14,16-17H,3-6,26H2,1-2H3,(H,27,29);10-14H,6-9H2,1-5H3,(H,23,24)(H,25,28);5-7,9H,1-4H3;2-3H2,1H3,(H,6,7).

What are the key properties of 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 2411.26 g/mol, XLogP of 22.77, 25 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;tert-butyl N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamate;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide;3-methyloxetane-3-carboxylic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 158423734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).