5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride

C46H59ClN12O9 — CID 157460965

About 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride (PubChem CID 157460965) has the molecular formula C46H59ClN12O9 and a molecular weight of 959.51 g/mol. Its IUPAC name is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride
• PubChem CID: 157460965
• Molecular Formula: C46H59ClN12O9
• Molecular Weight: 959.51 g/mol
• Exact Mass: 958.42
• IUPAC Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cncc(C(=O)O)c1.Cl.O=C(O)c1cncc(C(=O)O)c1
• InChI: InChI=1S/C23H28N6O4.C16H25N5O.C7H5NO4.ClH/c1-3-19-17(12-25-22(30)14-9-15(23(31)32)11-24-10-14)20(27-16-5-7-33-8-6-16)18-13-26-29(4-2)21(18)28-19;1-3-14-12(9-17)15(19-11-5-7-22-8-6-11)13-10-18-21(4-2)16(13)20-14;9-6(10)4-1-5(7(11)12)3-8-2-4;/h9-11,13,16H,3-8,12H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);10-11H,3-9,17H2,1-2H3,(H,19,20);1-3H,(H,9,10)(H,11,12);1H
• InChIKey: FWYSBMAPXUHIER-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 296.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.51
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride?

The IUPAC name of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride (CID 157460965) is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride.

What is the SMILES notation for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride?

The canonical SMILES for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cncc(C(=O)O)c1.Cl.O=C(O)c1cncc(C(=O)O)c1.

What is the InChIKey of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride?

The InChIKey is FWYSBMAPXUHIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4.C16H25N5O.C7H5NO4.ClH/c1-3-19-17(12-25-22(30)14-9-15(23(31)32)11-24-10-14)20(27-16-5-7-33-8-6-16)18-13-26-29(4-2)21(18)28-19;1-3-14-12(9-17)15(19-11-5-7-22-8-6-11)13-10-18-21(4-2)16(13)20-14;9-6(10)4-1-5(7(11)12)3-8-2-4;/h9-11,13,16H,3-8,12H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);10-11H,3-9,17H2,1-2H3,(H,19,20);1-3H,(H,9,10)(H,11,12);1H.

What are the key properties of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride?

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride has a molecular weight of 959.51 g/mol, XLogP of 5.59, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-3-carboxylic acid;pyridine-3,5-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 157460965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).