5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride

C42H65ClN10O9 — CID 162120077

About 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride (PubChem CID 162120077) has the molecular formula C42H65ClN10O9 and a molecular weight of 889.50 g/mol. Its IUPAC name is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride.

Molecular Properties

• Compound Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride
• PubChem CID: 162120077
• Molecular Formula: C42H65ClN10O9
• Molecular Weight: 889.50 g/mol
• Exact Mass: 888.46
• IUPAC Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCC(=O)OC.COC(=O)CCC(=O)O.Cl
• InChI: InChI=1S/C21H31N5O4.C16H25N5O.C5H8O4.ClH/c1-4-17-15(12-22-18(27)6-7-19(28)29-3)20(24-14-8-10-30-11-9-14)16-13-23-26(5-2)21(16)25-17;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;1-9-5(8)3-2-4(6)7;/h13-14H,4-12H2,1-3H3,(H,22,27)(H,24,25);10-11H,3-9,17H2,1-2H3,(H,19,20);2-3H2,1H3,(H,6,7);1H
• InChIKey: BBGLKZGFDNAONK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 248.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
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;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride?

The IUPAC name of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride (CID 162120077) is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride.

What is the SMILES notation for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride?

The canonical SMILES for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)CCC(=O)OC.COC(=O)CCC(=O)O.Cl.

What is the InChIKey of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride?

The InChIKey is BBGLKZGFDNAONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4.C16H25N5O.C5H8O4.ClH/c1-4-17-15(12-22-18(27)6-7-19(28)29-3)20(24-14-8-10-30-11-9-14)16-13-23-26(5-2)21(16)25-17;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;1-9-5(8)3-2-4(6)7;/h13-14H,4-12H2,1-3H3,(H,22,27)(H,24,25);10-11H,3-9,17H2,1-2H3,(H,19,20);2-3H2,1H3,(H,6,7);1H.

What are the key properties of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride?

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride has a molecular weight of 889.50 g/mol, XLogP of 4.68, 17 rotatable bonds, 5 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;4-methoxy-4-oxobutanoic acid;methyl 4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 162120077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).