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

C39H46N8O5 — CID 54588848

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

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea (PubChem CID 54588848) has the molecular formula C39H46N8O5 and a molecular weight of 706.85 g/mol. Its IUPAC name is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea
• PubChem CID: 54588848
• Molecular Formula: C39H46N8O5
• Molecular Weight: 706.85 g/mol
• Exact Mass: 706.36
• IUPAC Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)Nc1ccc(C#CCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C39H46N8O5/c1-3-32-30(36(43-27-17-20-52-21-18-27)31-23-42-47(4-2)38(31)45-32)22-41-39(51)44-26-11-9-25(10-12-26)8-6-5-7-19-40-24-34(49)28-13-15-33(48)37-29(28)14-16-35(50)46-37/h9-16,23,27,34,40,48-49H,3-5,7,17-22,24H2,1-2H3,(H,43,45)(H,46,50)(H2,41,44,51)/t34-/m0/s1
• InChIKey: GSBWREDIXONGTN-UMSFTDKQSA-N
• XLogP: 4.93
• TPSA: 178.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.85
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea?

The IUPAC name of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea (CID 54588848) is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]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-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea?

The canonical SMILES for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)Nc1ccc(C#CCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is GSBWREDIXONGTN-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H46N8O5/c1-3-32-30(36(43-27-17-20-52-21-18-27)31-23-42-47(4-2)38(31)45-32)22-41-39(51)44-26-11-9-25(10-12-26)8-6-5-7-19-40-24-34(49)28-13-15-33(48)37-29(28)14-16-35(50)46-37/h9-16,23,27,34,40,48-49H,3-5,7,17-22,24H2,1-2H3,(H,43,45)(H,46,50)(H2,41,44,51)/t34-/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-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea?

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea has a molecular weight of 706.85 g/mol, XLogP of 4.93, 13 rotatable bonds, 7 hydrogen bond donors, and 10 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-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]urea is sourced from PubChem (CID 54588848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).