Tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine

C₇₆H₉₆BrN₂₁O₆ — CID 158800027

About Tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine

Tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 158800027) has the molecular formula C₇₆H₉₆BrN₂₁O₆ and a molecular weight of 1479.65 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: Tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine
• PubChem CID: 158800027
• Molecular Formula: C₇₆H₉₆BrN₂₁O₆
• Molecular Weight: 1479.65 g/mol
• Exact Mass: 1477.70
• IUPAC Name: tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine
• SMILES: CC1(CN)CCN(c2cnc3c(n2)CN=C3N2CCCc3ncccc32)C1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1.COc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1
• InChI: InChI=1S/C32H40N8O3.C24H31BrN6O3.C20H25N7/c1-31(2,3)43-30(41)35-20-32(4)14-17-38(21-32)26-18-34-27-28(36-26)40(19-22-10-12-23(42-5)13-11-22)37-29(27)39-16-7-8-24-25(39)9-6-15-33-24;1-23(2,3)34-22(32)27-14-24(4)10-11-30(15-24)18-12-26-19-20(25)29-31(21(19)28-18)13-16-6-8-17(33-5)9-7-16;1-20(12-21)6-9-26(13-20)17-11-23-18-15(25-17)10-24-19(18)27-8-3-4-14-16(27)5-2-7-22-14/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,35,41);6-9,12H,10-11,13-15H2,1-5H3,(H,27,32);2,5,7,11H,3-4,6,8-10,12-13,21H2,1H3
• InChIKey: ITJDNERLRQIPJH-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 288.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.65
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine?

The IUPAC name of Tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine (CID 158800027) is tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine.

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

The canonical SMILES for Tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(c2cnc3c(n2)CN=C3N2CCCc3ncccc32)C1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1.COc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1.

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

The InChIKey is ITJDNERLRQIPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3.C24H31BrN6O3.C20H25N7/c1-31(2,3)43-30(41)35-20-32(4)14-17-38(21-32)26-18-34-27-28(36-26)40(19-22-10-12-23(42-5)13-11-22)37-29(27)39-16-7-8-24-25(39)9-6-15-33-24;1-23(2,3)34-22(32)27-14-24(4)10-11-30(15-24)18-12-26-19-20(25)29-31(21(19)28-18)13-16-6-8-17(33-5)9-7-16;1-20(12-21)6-9-26(13-20)17-11-23-18-15(25-17)10-24-19(18)27-8-3-4-14-16(27)5-2-7-22-14/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,35,41);6-9,12H,10-11,13-15H2,1-5H3,(H,27,32);2,5,7,11H,3-4,6,8-10,12-13,21H2,1H3.

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

Tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 1479.65 g/mol, XLogP of 11.25, 15 rotatable bonds, 3 hydrogen bond donors, and 25 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]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 158800027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158800027 — identifiers, structure, computed properties (public domain)

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