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

C28H38N8O3 — CID 85471644

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

N-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]butyl]-1-methylpyrazole-3-carboxamide (PubChem CID 85471644) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]butyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]butyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 85471644
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: N-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]butyl]-1-methylpyrazole-3-carboxamide
• SMILES: CNCC(O)COc1cccc(-c2cc(NCCCCNC(=O)c3ccn(C)n3)c3cnn(C(C)C)c3n2)c1
• InChI: InChI=1S/C28H38N8O3/c1-19(2)36-27-23(17-32-36)26(30-11-5-6-12-31-28(38)24-10-13-35(4)34-24)15-25(33-27)20-8-7-9-22(14-20)39-18-21(37)16-29-3/h7-10,13-15,17,19,21,29,37H,5-6,11-12,16,18H2,1-4H3,(H,30,33)(H,31,38)
• InChIKey: RRSKHMDMMYXPHI-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 131.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	2.99
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-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]butyl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]butyl]-1-methylpyrazole-3-carboxamide (CID 85471644) is N-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]butyl]-1-methylpyrazole-3-carboxamide.

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

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

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

The InChIKey is RRSKHMDMMYXPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-19(2)36-27-23(17-32-36)26(30-11-5-6-12-31-28(38)24-10-13-35(4)34-24)15-25(33-27)20-8-7-9-22(14-20)39-18-21(37)16-29-3/h7-10,13-15,17,19,21,29,37H,5-6,11-12,16,18H2,1-4H3,(H,30,33)(H,31,38).

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

N-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]butyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 534.67 g/mol, XLogP of 2.99, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]butyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 85471644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).