1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea

C36H46N8O6 — CID 71229797

About 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea (PubChem CID 71229797) has the molecular formula C36H46N8O6 and a molecular weight of 686.81 g/mol. Its IUPAC name is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea
• PubChem CID: 71229797
• Molecular Formula: C36H46N8O6
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.35
• IUPAC Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)Nc1ccc(CCCNC[C@H](O)c2ccc(O)c3c2OCC(=O)N3)cc1
• InChI: InChI=1S/C36H46N8O6/c1-3-28-26(32(40-24-13-16-49-17-14-24)27-19-39-44(4-2)35(27)42-28)18-38-36(48)41-23-9-7-22(8-10-23)6-5-15-37-20-30(46)25-11-12-29(45)33-34(25)50-21-31(47)43-33/h7-12,19,24,30,37,45-46H,3-6,13-18,20-21H2,1-2H3,(H,40,42)(H,43,47)(H2,38,41,48)/t30-/m0/s1
• InChIKey: DBMJEOUMZYWLCE-PMERELPUSA-N
• XLogP: 4.22
• TPSA: 183.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea?

The IUPAC name of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea (CID 71229797) is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea.

What is the SMILES notation for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea?

The canonical SMILES for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)Nc1ccc(CCCNC[C@H](O)c2ccc(O)c3c2OCC(=O)N3)cc1.

What is the InChIKey of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea?

The InChIKey is DBMJEOUMZYWLCE-PMERELPUSA-N. The full InChI is InChI=1S/C36H46N8O6/c1-3-28-26(32(40-24-13-16-49-17-14-24)27-19-39-44(4-2)35(27)42-28)18-38-36(48)41-23-9-7-22(8-10-23)6-5-15-37-20-30(46)25-11-12-29(45)33-34(25)50-21-31(47)43-33/h7-12,19,24,30,37,45-46H,3-6,13-18,20-21H2,1-2H3,(H,40,42)(H,43,47)(H2,38,41,48)/t30-/m0/s1.

What are the key properties of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea?

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea has a molecular weight of 686.81 g/mol, XLogP of 4.22, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]urea is sourced from PubChem (CID 71229797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).