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

C44H60N8O6 — CID 66989898

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

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea (PubChem CID 66989898) has the molecular formula C44H60N8O6 and a molecular weight of 797.01 g/mol. Its IUPAC name is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea
• PubChem CID: 66989898
• Molecular Formula: C44H60N8O6
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.46
• IUPAC Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)Nc1ccc(CCCCOCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C44H60N8O6/c1-3-37-35(41(48-32-20-25-58-26-21-32)36-28-47-52(4-2)43(36)50-37)27-46-44(56)49-31-14-12-30(13-15-31)11-7-10-24-57-23-9-6-5-8-22-45-29-39(54)33-16-18-38(53)42-34(33)17-19-40(55)51-42/h12-19,28,32,39,45,53-54H,3-11,20-27,29H2,1-2H3,(H,48,50)(H,51,55)(H2,46,49,56)
• InChIKey: DCOWXAQTOMYLDM-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 187.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea?

The IUPAC name of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea (CID 66989898) is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]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-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea?

The canonical SMILES for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)Nc1ccc(CCCCOCCCCCCNCC(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-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea?

The InChIKey is DCOWXAQTOMYLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N8O6/c1-3-37-35(41(48-32-20-25-58-26-21-32)36-28-47-52(4-2)43(36)50-37)27-46-44(56)49-31-14-12-30(13-15-31)11-7-10-24-57-23-9-6-5-8-22-45-29-39(54)33-16-18-38(53)42-34(33)17-19-40(55)51-42/h12-19,28,32,39,45,53-54H,3-11,20-27,29H2,1-2H3,(H,48,50)(H,51,55)(H2,46,49,56).

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

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[4-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea has a molecular weight of 797.01 g/mol, XLogP of 6.70, 22 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-[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]urea is sourced from PubChem (CID 66989898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).