1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one

C44H60N14O3 — CID 143097918

About 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one

1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one (PubChem CID 143097918) has the molecular formula C44H60N14O3 and a molecular weight of 833.06 g/mol. Its IUPAC name is 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one
• PubChem CID: 143097918
• Molecular Formula: C44H60N14O3
• Molecular Weight: 833.06 g/mol
• Exact Mass: 832.50
• IUPAC Name: 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one
• SMILES: CCc1cnn2c(NCc3ccn(CCCCc4cnn5c(NCc6ccn(CC)c(=O)c6)nc(N[C@H]6CCCC[C@H]6C)nc45)c(=O)c3)nc(N3CCCC[C@H]3CCO)nc12
• InChI: InChI=1S/C44H60N14O3/c1-4-33-28-47-57-39(33)51-44(56-20-11-9-14-35(56)18-23-59)53-43(57)46-27-32-17-22-55(38(61)25-32)19-10-8-13-34-29-48-58-40(34)50-41(49-36-15-7-6-12-30(36)3)52-42(58)45-26-31-16-21-54(5-2)37(60)24-31/h16-17,21-22,24-25,28-30,35-36,59H,4-15,18-20,23,26-27H2,1-3H3,(H,46,51,53)(H2,45,49,50,52)/t30-,35+,36+/m1/s1
• InChIKey: USVLICKUQTUAET-ANOWNATGSA-N
• XLogP: 5.45
• TPSA: 189.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.06
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one?

The IUPAC name of 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one (CID 143097918) is 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one.

What is the SMILES notation for 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one?

The canonical SMILES for 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one is CCc1cnn2c(NCc3ccn(CCCCc4cnn5c(NCc6ccn(CC)c(=O)c6)nc(N[C@H]6CCCC[C@H]6C)nc45)c(=O)c3)nc(N3CCCC[C@H]3CCO)nc12.

What is the InChIKey of 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one?

The InChIKey is USVLICKUQTUAET-ANOWNATGSA-N. The full InChI is InChI=1S/C44H60N14O3/c1-4-33-28-47-57-39(33)51-44(56-20-11-9-14-35(56)18-23-59)53-43(57)46-27-32-17-22-55(38(61)25-32)19-10-8-13-34-29-48-58-40(34)50-41(49-36-15-7-6-12-30(36)3)52-42(58)45-26-31-16-21-54(5-2)37(60)24-31/h16-17,21-22,24-25,28-30,35-36,59H,4-15,18-20,23,26-27H2,1-3H3,(H,46,51,53)(H2,45,49,50,52)/t30-,35+,36+/m1/s1.

What are the key properties of 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one?

1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one has a molecular weight of 833.06 g/mol, XLogP of 5.45, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[[[8-[4-[4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-oxo-1-pyridinyl]butyl]-2-[[(1S,2R)-2-methylcyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one is sourced from PubChem (CID 143097918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).