3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane

C29H42N6O3S — CID 162198529

About 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane

3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane (PubChem CID 162198529) has the molecular formula C29H42N6O3S and a molecular weight of 554.76 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane.

Molecular Properties

• Compound Name: 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
• PubChem CID: 162198529
• Molecular Formula: C29H42N6O3S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.30
• IUPAC Name: 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
• SMILES: C.CCCc1cc(N2CCC(NCC(O)c3ccc(N4CCOCC4)cc3)CC2)nc2sc(C(N)=O)c(N)c12
• InChI: InChI=1S/C28H38N6O3S.CH4/c1-2-3-19-16-23(32-28-24(19)25(29)26(38-28)27(30)36)34-10-8-20(9-11-34)31-17-22(35)18-4-6-21(7-5-18)33-12-14-37-15-13-33;/h4-7,16,20,22,31,35H,2-3,8-15,17,29H2,1H3,(H2,30,36);1H4
• InChIKey: ZRGQNRIJMMHMKT-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 129.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?

The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane (CID 162198529) is 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane.

What is the SMILES notation for 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?

The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane is C.CCCc1cc(N2CCC(NCC(O)c3ccc(N4CCOCC4)cc3)CC2)nc2sc(C(N)=O)c(N)c12.

What is the InChIKey of 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?

The InChIKey is ZRGQNRIJMMHMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3S.CH4/c1-2-3-19-16-23(32-28-24(19)25(29)26(38-28)27(30)36)34-10-8-20(9-11-34)31-17-22(35)18-4-6-21(7-5-18)33-12-14-37-15-13-33;/h4-7,16,20,22,31,35H,2-3,8-15,17,29H2,1H3,(H2,30,36);1H4.

What are the key properties of 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane?

3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane has a molecular weight of 554.76 g/mol, XLogP of 3.69, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane is sourced from PubChem (CID 162198529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).