N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide

C27H36N8O3 — CID 85473454

About N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide

N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide (PubChem CID 85473454) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 85473454
• Molecular Formula: C27H36N8O3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide
• SMILES: CNCC(O)COc1cccc(-c2cc(NCCCNC(=O)c3ccn(C)n3)c3cnn(C(C)C)c3n2)c1
• InChI: InChI=1S/C27H36N8O3/c1-18(2)35-26-22(16-31-35)25(29-10-6-11-30-27(37)23-9-12-34(4)33-23)14-24(32-26)19-7-5-8-21(13-19)38-17-20(36)15-28-3/h5,7-9,12-14,16,18,20,28,36H,6,10-11,15,17H2,1-4H3,(H,29,32)(H,30,37)
• InChIKey: FRZBRSLVTAHXOU-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 131.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide (CID 85473454) is N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide is CNCC(O)COc1cccc(-c2cc(NCCCNC(=O)c3ccn(C)n3)c3cnn(C(C)C)c3n2)c1.

What is the InChIKey of N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide?

The InChIKey is FRZBRSLVTAHXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-18(2)35-26-22(16-31-35)25(29-10-6-11-30-27(37)23-9-12-34(4)33-23)14-24(32-26)19-7-5-8-21(13-19)38-17-20(36)15-28-3/h5,7-9,12-14,16,18,20,28,36H,6,10-11,15,17H2,1-4H3,(H,29,32)(H,30,37).

What are the key properties of N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide?

N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 2.60, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]propyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 85473454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).