tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride

C106H132BrClN26O7 — CID 157119985

About tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride

tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride (PubChem CID 157119985) has the molecular formula C106H132BrClN26O7 and a molecular weight of 1997.75 g/mol. Its IUPAC name is tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride
• PubChem CID: 157119985
• Molecular Formula: C106H132BrClN26O7
• Molecular Weight: 1997.75 g/mol
• Exact Mass: 1994.96
• IUPAC Name: tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride
• SMILES: CC1(N)CCN(c2cnc3c(n2)CN=C3N2CCCc3ccccc32)CC1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.COc1ccc(Cn2nc(N3CCCc4ccccc43)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(N3CCCc4ccccc43)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.Cl
• InChI: InChI=1S/C33H41N7O3.C28H33N7O.C24H31BrN6O3.C21H26N6.ClH/c1-32(2,3)43-31(41)36-33(4)16-19-38(20-17-33)27-21-34-28-29(35-27)40(22-23-12-14-25(42-5)15-13-23)37-30(28)39-18-8-10-24-9-6-7-11-26(24)39;1-28(29)13-16-33(17-14-28)24-18-30-25-26(31-24)35(19-20-9-11-22(36-2)12-10-20)32-27(25)34-15-5-7-21-6-3-4-8-23(21)34;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;1-21(22)8-11-26(12-9-21)18-14-23-19-16(25-18)13-24-20(19)27-10-4-6-15-5-2-3-7-17(15)27;/h6-7,9,11-15,21H,8,10,16-20,22H2,1-5H3,(H,36,41);3-4,6,8-12,18H,5,7,13-17,19,29H2,1-2H3;6-9,14H,10-13,15H2,1-5H3,(H,28,32);2-3,5,7,14H,4,6,8-13,22H2,1H3;1H
• InChIKey: IJJOIJMKSPMAEB-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 348.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.75
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride?

The IUPAC name of tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride (CID 157119985) is tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride.

What is the SMILES notation for tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride?

The canonical SMILES for tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride is CC1(N)CCN(c2cnc3c(n2)CN=C3N2CCCc3ccccc32)CC1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.COc1ccc(Cn2nc(N3CCCc4ccccc43)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(N3CCCc4ccccc43)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.Cl.

What is the InChIKey of tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride?

The InChIKey is IJJOIJMKSPMAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3.C28H33N7O.C24H31BrN6O3.C21H26N6.ClH/c1-32(2,3)43-31(41)36-33(4)16-19-38(20-17-33)27-21-34-28-29(35-27)40(22-23-12-14-25(42-5)15-13-23)37-30(28)39-18-8-10-24-9-6-7-11-26(24)39;1-28(29)13-16-33(17-14-28)24-18-30-25-26(31-24)35(19-20-9-11-22(36-2)12-10-20)32-27(25)34-15-5-7-21-6-3-4-8-23(21)34;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;1-21(22)8-11-26(12-9-21)18-14-23-19-16(25-18)13-24-20(19)27-10-4-6-15-5-2-3-7-17(15)27;/h6-7,9,11-15,21H,8,10,16-20,22H2,1-5H3,(H,36,41);3-4,6,8-12,18H,5,7,13-17,19,29H2,1-2H3;6-9,14H,10-13,15H2,1-5H3,(H,28,32);2-3,5,7,14H,4,6,8-13,22H2,1H3;1H.

What are the key properties of tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride?

tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride has a molecular weight of 1997.75 g/mol, XLogP of 17.59, 17 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;1-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(3,4-dihydro-2H-quinolin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 157119985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).