5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride

C43H69ClN10O9 — CID 159297243

About 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride (PubChem CID 159297243) has the molecular formula C43H69ClN10O9 and a molecular weight of 905.54 g/mol. Its IUPAC name is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride.

Molecular Properties

• Compound Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride
• PubChem CID: 159297243
• Molecular Formula: C43H69ClN10O9
• Molecular Weight: 905.54 g/mol
• Exact Mass: 904.49
• IUPAC Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride
• SMILES: C.CCOC(=O)CC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1.CCOC(=O)CC(=O)O.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.Cl
• InChI: InChI=1S/C21H31N5O4.C16H25N5O.C5H8O4.CH4.ClH/c1-4-17-15(12-22-18(27)11-19(28)30-6-3)20(24-14-7-9-29-10-8-14)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;1-2-9-5(8)3-4(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);1H4;1H
• InChIKey: HYAHXRNGKIEIGL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 248.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride?

The IUPAC name of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride (CID 159297243) is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride.

What is the SMILES notation for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride?

The canonical SMILES for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride is C.CCOC(=O)CC(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1.CCOC(=O)CC(=O)O.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.Cl.

What is the InChIKey of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride?

The InChIKey is HYAHXRNGKIEIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4.C16H25N5O.C5H8O4.CH4.ClH/c1-4-17-15(12-22-18(27)11-19(28)30-6-3)20(24-14-7-9-29-10-8-14)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;1-2-9-5(8)3-4(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);1H4;1H.

What are the key properties of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride?

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride has a molecular weight of 905.54 g/mol, XLogP of 5.32, 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;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-3-oxopropanoate;methane;hydrochloride is sourced from PubChem (CID 159297243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).