1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine

C₆₄H₇₉BrCl₃N₂₁O₆ — CID 157070500

About 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine (PubChem CID 157070500) has the molecular formula C₆₄H₇₉BrCl₃N₂₁O₆ and a molecular weight of 1424.74 g/mol. Its IUPAC name is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine.

Molecular Properties

• Compound Name: 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine
• PubChem CID: 157070500
• Molecular Formula: C₆₄H₇₉BrCl₃N₂₁O₆
• Molecular Weight: 1424.74 g/mol
• Exact Mass: 1421.48
• IUPAC Name: 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine
• SMILES: COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(N)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.[C-]#[N+]c1ncc(Cl)nc1Cl.[C-]#[N+]c1ncc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc1Cl
• InChI: InChI=1S/C24H33N7O3.C19H23BrN6O.C16H22ClN5O2.C5HCl2N3/c1-23(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;1-19(21)7-9-25(10-8-19)15-11-22-16-17(20)24-26(18(16)23-15)12-13-3-5-14(27-2)6-4-13;1-15(2,3)24-14(23)21-16(4)6-8-22(9-7-16)11-10-19-13(18-5)12(17)20-11;1-8-5-4(7)10-3(6)2-9-5/h6-9,14H,10-13,15H2,1-5H3,(H2,25,29)(H,28,32);3-6,11H,7-10,12,21H2,1-2H3;10H,6-9H2,1-4H3,(H,21,23);2H
• InChIKey: ACJIFRQXAPAAQG-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 304.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.74
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine?

The IUPAC name of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine (CID 157070500) is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine.

What is the SMILES notation for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine?

The canonical SMILES for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine is COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(N)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.[C-]#[N+]c1ncc(Cl)nc1Cl.[C-]#[N+]c1ncc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc1Cl.

What is the InChIKey of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine?

The InChIKey is ACJIFRQXAPAAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3.C19H23BrN6O.C16H22ClN5O2.C5HCl2N3/c1-23(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;1-19(21)7-9-25(10-8-19)15-11-22-16-17(20)24-26(18(16)23-15)12-13-3-5-14(27-2)6-4-13;1-15(2,3)24-14(23)21-16(4)6-8-22(9-7-16)11-10-19-13(18-5)12(17)20-11;1-8-5-4(7)10-3(6)2-9-5/h6-9,14H,10-13,15H2,1-5H3,(H2,25,29)(H,28,32);3-6,11H,7-10,12,21H2,1-2H3;10H,6-9H2,1-4H3,(H,21,23);2H.

What are the key properties of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine?

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine has a molecular weight of 1424.74 g/mol, XLogP of 12.21, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;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-(6-chloro-5-isocyanopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate;3,5-dichloro-2-isocyanopyrazine is sourced from PubChem (CID 157070500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157070500 — identifiers, structure, computed properties (public domain)

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