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

C29H40N8O3 — CID 85471646

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

N-[5-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]pentyl]-1-methylpyrazole-3-carboxamide (PubChem CID 85471646) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[5-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]pentyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]pentyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 85471646
• Molecular Formula: C29H40N8O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.32
• IUPAC Name: N-[5-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]pentyl]-1-methylpyrazole-3-carboxamide
• SMILES: CNCC(O)COc1cccc(-c2cc(NCCCCCNC(=O)c3ccn(C)n3)c3cnn(C(C)C)c3n2)c1
• InChI: InChI=1S/C29H40N8O3/c1-20(2)37-28-24(18-33-37)27(31-12-6-5-7-13-32-29(39)25-11-14-36(4)35-25)16-26(34-28)21-9-8-10-23(15-21)40-19-22(38)17-30-3/h8-11,14-16,18,20,22,30,38H,5-7,12-13,17,19H2,1-4H3,(H,31,34)(H,32,39)
• InChIKey: FNKMNBLGGQWSSW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 131.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	3.38
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-[5-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]pentyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-[5-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]pentyl]-1-methylpyrazole-3-carboxamide (CID 85471646) is N-[5-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]pentyl]-1-methylpyrazole-3-carboxamide.

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

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

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

The InChIKey is FNKMNBLGGQWSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3/c1-20(2)37-28-24(18-33-37)27(31-12-6-5-7-13-32-29(39)25-11-14-36(4)35-25)16-26(34-28)21-9-8-10-23(15-21)40-19-22(38)17-30-3/h8-11,14-16,18,20,22,30,38H,5-7,12-13,17,19H2,1-4H3,(H,31,34)(H,32,39).

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

N-[5-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]pentyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 3.38, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]pentyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 85471646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).