6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C₈₀H₁₀₁N₂₁O₇ — CID 160903745

About 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 160903745) has the molecular formula C₈₀H₁₀₁N₂₁O₇ and a molecular weight of 1468.83 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 160903745
• Molecular Formula: C₈₀H₁₀₁N₂₁O₇
• Molecular Weight: 1468.83 g/mol
• Exact Mass: 1467.82
• IUPAC Name: 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: CC1(N)CCN(c2cnc3c(NCc4ccccc4)n[nH]c3n2)CC1.COc1ccc(Cn2nc(N)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.COc1ccc(Cn2nc(NCc3ccccc3)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.O=Cc1ccccc1
• InChI: InChI=1S/C31H39N7O3.C24H33N7O3.C18H23N7.C7H6O/c1-30(2,3)41-29(39)35-31(4)15-17-37(18-16-31)25-20-32-26-27(33-19-22-9-7-6-8-10-22)36-38(28(26)34-25)21-23-11-13-24(40-5)14-12-23;1-23(2,3)34-22(32)28-24(4)10-12-30(13-11-24)18-14-26-19-20(25)29-31(21(19)27-18)15-16-6-8-17(33-5)9-7-16;1-18(19)7-9-25(10-8-18)14-12-20-15-16(23-24-17(15)22-14)21-11-13-5-3-2-4-6-13;8-6-7-4-2-1-3-5-7/h6-14,20H,15-19,21H2,1-5H3,(H,33,36)(H,35,39);6-9,14H,10-13,15H2,1-5H3,(H2,25,29)(H,28,32);2-6,12H,7-11,19H2,1H3,(H2,21,22,23,24);1-6H
• InChIKey: SPVUWQDFSJENIO-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 339.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1468.83
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 160903745) is 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is CC1(N)CCN(c2cnc3c(NCc4ccccc4)n[nH]c3n2)CC1.COc1ccc(Cn2nc(N)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.COc1ccc(Cn2nc(NCc3ccccc3)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.O=Cc1ccccc1.

What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is SPVUWQDFSJENIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3.C24H33N7O3.C18H23N7.C7H6O/c1-30(2,3)41-29(39)35-31(4)15-17-37(18-16-31)25-20-32-26-27(33-19-22-9-7-6-8-10-22)36-38(28(26)34-25)21-23-11-13-24(40-5)14-12-23;1-23(2,3)34-22(32)28-24(4)10-12-30(13-11-24)18-14-26-19-20(25)29-31(21(19)27-18)15-16-6-8-17(33-5)9-7-16;1-18(19)7-9-25(10-8-18)14-12-20-15-16(23-24-17(15)22-14)21-11-13-5-3-2-4-6-13;8-6-7-4-2-1-3-5-7/h6-14,20H,15-19,21H2,1-5H3,(H,33,36)(H,35,39);6-9,14H,10-13,15H2,1-5H3,(H2,25,29)(H,28,32);2-6,12H,7-11,19H2,1H3,(H2,21,22,23,24);1-6H.

What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 1468.83 g/mol, XLogP of 12.51, 18 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-4-methylpiperidin-1-yl)-N-benzyl-1H-pyrazolo[3,4-b]pyrazin-3-amine;benzaldehyde;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(benzylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 160903745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160903745 — identifiers, structure, computed properties (public domain)

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