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

C26H34N8O3 — CID 85473452

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

N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]-1-methylpyrazole-3-carboxamide (PubChem CID 85473452) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 85473452
• Molecular Formula: C26H34N8O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.28
• IUPAC Name: N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]-1-methylpyrazole-3-carboxamide
• SMILES: CNCC(O)COc1cccc(-c2cc(NCCNC(=O)c3ccn(C)n3)c3cnn(C(C)C)c3n2)c1
• InChI: InChI=1S/C26H34N8O3/c1-17(2)34-25-21(15-30-34)24(28-9-10-29-26(36)22-8-11-33(4)32-22)13-23(31-25)18-6-5-7-20(12-18)37-16-19(35)14-27-3/h5-8,11-13,15,17,19,27,35H,9-10,14,16H2,1-4H3,(H,28,31)(H,29,36)
• InChIKey: SQALAIDPPVMLLQ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 131.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	2.21
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-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]-1-methylpyrazole-3-carboxamide (CID 85473452) is N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]-1-methylpyrazole-3-carboxamide.

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

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

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

The InChIKey is SQALAIDPPVMLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-17(2)34-25-21(15-30-34)24(28-9-10-29-26(36)22-8-11-33(4)32-22)13-23(31-25)18-6-5-7-20(12-18)37-16-19(35)14-27-3/h5-8,11-13,15,17,19,27,35H,9-10,14,16H2,1-4H3,(H,28,31)(H,29,36).

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

N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 2.21, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]ethyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 85473452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).