N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide

C37H46N8O6 — CID 54588922

About N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide (PubChem CID 54588922) has the molecular formula C37H46N8O6 and a molecular weight of 698.83 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide
• PubChem CID: 54588922
• Molecular Formula: C37H46N8O6
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.35
• IUPAC Name: N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)nc1
• InChI: InChI=1S/C37H46N8O6/c1-3-29-27(34(42-24-13-17-50-18-14-24)28-21-41-45(4-2)36(28)43-29)20-40-37(49)23-7-12-33(39-19-23)51-16-6-5-15-38-22-31(47)25-8-10-30(46)35-26(25)9-11-32(48)44-35/h7-12,19,21,24,31,38,46-47H,3-6,13-18,20,22H2,1-2H3,(H,40,49)(H,42,43)(H,44,48)/t31-/m0/s1
• InChIKey: DCLZIZFWCNGENO-HKBQPEDESA-N
• XLogP: 3.96
• TPSA: 188.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide?

The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide (CID 54588922) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide.

What is the SMILES notation for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide?

The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)nc1.

What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide?

The InChIKey is DCLZIZFWCNGENO-HKBQPEDESA-N. The full InChI is InChI=1S/C37H46N8O6/c1-3-29-27(34(42-24-13-17-50-18-14-24)28-21-41-45(4-2)36(28)43-29)20-40-37(49)23-7-12-33(39-19-23)51-16-6-5-15-38-22-31(47)25-8-10-30(46)35-26(25)9-11-32(48)44-35/h7-12,19,21,24,31,38,46-47H,3-6,13-18,20,22H2,1-2H3,(H,40,49)(H,42,43)(H,44,48)/t31-/m0/s1.

What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide?

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide has a molecular weight of 698.83 g/mol, XLogP of 3.96, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]pyridine-3-carboxamide is sourced from PubChem (CID 54588922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).