N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride

C60H76ClN13O6 — CID 158411364

About N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride

N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride (PubChem CID 158411364) has the molecular formula C60H76ClN13O6 and a molecular weight of 1110.81 g/mol. Its IUPAC name is N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride.

Molecular Properties

• Compound Name: N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride
• PubChem CID: 158411364
• Molecular Formula: C60H76ClN13O6
• Molecular Weight: 1110.81 g/mol
• Exact Mass: 1109.57
• IUPAC Name: N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride
• SMILES: CC(C)(CCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2)CC(=O)OC(C)(C)C.CC(C)(N)CCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.Cl
• InChI: InChI=1S/C33H42N6O4.C27H33N7O2.ClH/c1-30(2,3)43-28(40)18-31(4,5)14-15-35-29(41)24-21-36-26(27-7-6-23-16-22(19-34)20-37-39(23)27)17-25(24)38-32-8-11-33(42,12-9-32)13-10-32;1-25(2,29)11-12-30-24(35)20-17-31-22(23-4-3-19-13-18(15-28)16-32-34(19)23)14-21(20)33-26-5-8-27(36,9-6-26)10-7-26;/h6-7,16-17,20-21,42H,8-15,18H2,1-5H3,(H,35,41)(H,36,38);3-4,13-14,16-17,36H,5-12,29H2,1-2H3,(H,30,35)(H,31,33);1H
• InChIKey: BKSGYZWUZVEZHA-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 283.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1110.81
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride?

The IUPAC name of N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride (CID 158411364) is N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride.

What is the SMILES notation for N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride?

The canonical SMILES for N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride is CC(C)(CCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2)CC(=O)OC(C)(C)C.CC(C)(N)CCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.Cl.

What is the InChIKey of N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride?

The InChIKey is BKSGYZWUZVEZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O4.C27H33N7O2.ClH/c1-30(2,3)43-28(40)18-31(4,5)14-15-35-29(41)24-21-36-26(27-7-6-23-16-22(19-34)20-37-39(23)27)17-25(24)38-32-8-11-33(42,12-9-32)13-10-32;1-25(2,29)11-12-30-24(35)20-17-31-22(23-4-3-19-13-18(15-28)16-32-34(19)23)14-21(20)33-26-5-8-27(36,9-6-26)10-7-26;/h6-7,16-17,20-21,42H,8-15,18H2,1-5H3,(H,35,41)(H,36,38);3-4,13-14,16-17,36H,5-12,29H2,1-2H3,(H,30,35)(H,31,33);1H.

What are the key properties of N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride?

N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride has a molecular weight of 1110.81 g/mol, XLogP of 9.19, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-methylbutyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide;tert-butyl 5-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-3,3-dimethylpentanoate;hydrochloride is sourced from PubChem (CID 158411364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).