4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide

C31H43BrN6O3 — CID 58024751

About 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide

4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide (PubChem CID 58024751) has the molecular formula C31H43BrN6O3 and a molecular weight of 627.63 g/mol. Its IUPAC name is 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
• PubChem CID: 58024751
• Molecular Formula: C31H43BrN6O3
• Molecular Weight: 627.63 g/mol
• Exact Mass: 626.26
• IUPAC Name: 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCBr)cc1
• InChI: InChI=1S/C31H43BrN6O3/c1-3-27-25(29(36-24-15-18-41-19-16-24)26-21-34-38(4-2)30(26)37-27)20-33-31(40)22-11-13-23(14-12-22)35-28(39)10-8-6-5-7-9-17-32/h11-14,21,24H,3-10,15-20H2,1-2H3,(H,33,40)(H,35,39)(H,36,37)
• InChIKey: LMDQCVCYHFORRH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?

The IUPAC name of 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide (CID 58024751) is 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide.

What is the SMILES notation for 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?

The canonical SMILES for 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCBr)cc1.

What is the InChIKey of 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?

The InChIKey is LMDQCVCYHFORRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43BrN6O3/c1-3-27-25(29(36-24-15-18-41-19-16-24)26-21-34-38(4-2)30(26)37-27)20-33-31(40)22-11-13-23(14-12-22)35-28(39)10-8-6-5-7-9-17-32/h11-14,21,24H,3-10,15-20H2,1-2H3,(H,33,40)(H,35,39)(H,36,37).

What are the key properties of 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?

4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide has a molecular weight of 627.63 g/mol, XLogP of 6.21, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide is sourced from PubChem (CID 58024751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).