3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine

C50H60N12O2S2 — CID 157326012

About 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine

3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine (PubChem CID 157326012) has the molecular formula C50H60N12O2S2 and a molecular weight of 925.25 g/mol. Its IUPAC name is 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
• PubChem CID: 157326012
• Molecular Formula: C50H60N12O2S2
• Molecular Weight: 925.25 g/mol
• Exact Mass: 924.44
• IUPAC Name: 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
• SMILES: CN1CCC(c2ncc(-c3cnc(N)c(OCc4cnnc(C#CC(C)(C)C)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cnnc(C#CC(C)(C)C)c4)c3)s2)CC1
• InChI: InChI=1S/2C25H30N6OS/c2*1-25(2,3)8-5-20-11-17(13-29-30-20)16-32-21-12-19(14-27-23(21)26)22-15-28-24(33-22)18-6-9-31(4)10-7-18/h2*11-15,18H,6-7,9-10,16H2,1-4H3,(H2,26,27)
• InChIKey: BESNSSYHFXDJHL-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 180.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.25
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?

The IUPAC name of 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine (CID 157326012) is 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine.

What is the SMILES notation for 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?

The canonical SMILES for 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cnnc(C#CC(C)(C)C)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cnnc(C#CC(C)(C)C)c4)c3)s2)CC1.

What is the InChIKey of 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?

The InChIKey is BESNSSYHFXDJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H30N6OS/c2*1-25(2,3)8-5-20-11-17(13-29-30-20)16-32-21-12-19(14-27-23(21)26)22-15-28-24(33-22)18-6-9-31(4)10-7-18/h2*11-15,18H,6-7,9-10,16H2,1-4H3,(H2,26,27).

What are the key properties of 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?

3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine has a molecular weight of 925.25 g/mol, XLogP of 8.73, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(3,3-dimethylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 157326012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).