4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol

C48H53N11O4S2 — CID 166900990

About 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol

4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 166900990) has the molecular formula C48H53N11O4S2 and a molecular weight of 912.16 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol
• PubChem CID: 166900990
• Molecular Formula: C48H53N11O4S2
• Molecular Weight: 912.16 g/mol
• Exact Mass: 911.37
• IUPAC Name: 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol
• SMILES: CN1CCC(c2ncc(-c3cnc(Nc4cc(OCc5cc(-c6cnc(C7CCNCC7)s6)cnc5N)cc(C#CC(C)(C)O)n4)c(OCc4cnnc(C#CC(C)(C)O)c4)c3)s2)CC1
• InChI: InChI=1S/C48H53N11O4S2/c1-47(2,60)12-6-36-21-38(62-29-35-19-33(24-51-43(35)49)40-26-53-45(64-40)31-8-14-50-15-9-31)22-42(56-36)57-44-39(63-28-30-18-37(58-55-23-30)7-13-48(3,4)61)20-34(25-52-44)41-27-54-46(65-41)32-10-16-59(5)17-11-32/h18-27,31-32,50,60-61H,8-11,14-17,28-29H2,1-5H3,(H2,49,51)(H,52,56,57)
• InChIKey: ZVTPJGXKPNMAAS-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 202.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.16
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 166900990) is 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(Nc4cc(OCc5cc(-c6cnc(C7CCNCC7)s6)cnc5N)cc(C#CC(C)(C)O)n4)c(OCc4cnnc(C#CC(C)(C)O)c4)c3)s2)CC1.

What is the InChIKey of 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol?

The InChIKey is ZVTPJGXKPNMAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N11O4S2/c1-47(2,60)12-6-36-21-38(62-29-35-19-33(24-51-43(35)49)40-26-53-45(64-40)31-8-14-50-15-9-31)22-42(56-36)57-44-39(63-28-30-18-37(58-55-23-30)7-13-48(3,4)61)20-34(25-52-44)41-27-54-46(65-41)32-10-16-59(5)17-11-32/h18-27,31-32,50,60-61H,8-11,14-17,28-29H2,1-5H3,(H2,49,51)(H,52,56,57).

What are the key properties of 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol?

4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 912.16 g/mol, XLogP of 6.91, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]methoxy]-6-[[3-[[6-(3-hydroxy-3-methylbut-1-ynyl)pyridazin-4-yl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 166900990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).