N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide

C26H36N6O4S — CID 170178552

About N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide

N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide (PubChem CID 170178552) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide
• PubChem CID: 170178552
• Molecular Formula: C26H36N6O4S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide
• SMILES: COc1ccc(C(=O)Nc2cnc(SNCCO)cc2N2CCC3(CC2)CC3)nc1N1CCO[C@H](C)C1
• InChI: InChI=1S/C26H36N6O4S/c1-18-17-32(12-14-36-18)24-22(35-2)4-3-19(29-24)25(34)30-20-16-27-23(37-28-9-13-33)15-21(20)31-10-7-26(5-6-26)8-11-31/h3-4,15-16,18,28,33H,5-14,17H2,1-2H3,(H,30,34)/t18-/m1/s1
• InChIKey: MLSYFPFGGYDQSC-GOSISDBHSA-N
• XLogP: 2.93
• TPSA: 112.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide?

The IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide (CID 170178552) is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide is COc1ccc(C(=O)Nc2cnc(SNCCO)cc2N2CCC3(CC2)CC3)nc1N1CCO[C@H](C)C1.

What is the InChIKey of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide?

The InChIKey is MLSYFPFGGYDQSC-GOSISDBHSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-18-17-32(12-14-36-18)24-22(35-2)4-3-19(29-24)25(34)30-20-16-27-23(37-28-9-13-33)15-21(20)31-10-7-26(5-6-26)8-11-31/h3-4,15-16,18,28,33H,5-14,17H2,1-2H3,(H,30,34)/t18-/m1/s1.

What are the key properties of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide?

N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylamino)sulfanyl-3-pyridinyl]-5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170178552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).