Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
C55H54Cl4N16O2 — CID 162027651
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbenzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1.Clc1cccc(-c2[nH]nc3nc(Cl)cnc23)c1
InChIInChI=1S/C26H27ClN6O2.C18H21ClN6.C11H6Cl2N4/c1-26(17-29-25(34)35-16-18-6-3-2-4-7-18)10-12-33(13-11-26)21-15-28-23-22(31-32-24(23)30-21)19-8-5-9-20(27)14-19;1-18(11-20)5-7-25(8-6-18)14-10-21-16-15(23-24-17(16)22-14)12-3-2-4-13(19)9-12;12-7-3-1-2-6(4-7)9-10-11(17-16-9)15-8(13)5-14-10/h2-9,14-15H,10-13,16-17H2,1H3,(H,29,34)(H,30,31,32);2-4,9-10H,5-8,11,20H2,1H3,(H,22,23,24);1-5H,(H,15,16,17)
InChIKeyYVPFQRWIXBVCDP-UHFFFAOYSA-N
MW1112.96 g/mol
LogP11.77
Rot. Bonds10
About Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 162027651) has the molecular formula C55H54Cl4N16O2 and a molecular weight of 1112.96 g/mol. Its IUPAC name is benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine.
Molecular Properties
| Compound Name | Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine |
|---|---|
| PubChem CID | 162027651 |
| Molecular Formula | C55H54Cl4N16O2 |
| Molecular Weight | 1112.96 g/mol |
| Exact Mass | 1110.34 |
| IUPAC Name | benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine |
| SMILES | CC1(CN)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1.Clc1cccc(-c2[nH]nc3nc(Cl)cnc23)c1 |
| InChI | InChI=1S/C26H27ClN6O2.C18H21ClN6.C11H6Cl2N4/c1-26(17-29-25(34)35-16-18-6-3-2-4-7-18)10-12-33(13-11-26)21-15-28-23-22(31-32-24(23)30-21)19-8-5-9-20(27)14-19;1-18(11-20)5-7-25(8-6-18)14-10-21-16-15(23-24-17(16)22-14)12-3-2-4-13(19)9-12;12-7-3-1-2-6(4-7)9-10-11(17-16-9)15-8(13)5-14-10/h2-9,14-15H,10-13,16-17H2,1H3,(H,29,34)(H,30,31,32);2-4,9-10H,5-8,11,20H2,1H3,(H,22,23,24);1-5H,(H,15,16,17) |
| InChIKey | YVPFQRWIXBVCDP-UHFFFAOYSA-N |
| XLogP | 11.77 |
| TPSA | 234.21 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1112.96 |
| LogP ≤ 5 | 11.77 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
The IUPAC name of Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine (CID 162027651) is benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine.
What is the SMILES notation for Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
The canonical SMILES for Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine is CC1(CN)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4cccc(Cl)c4)[nH]nc3n2)CC1.Clc1cccc(-c2[nH]nc3nc(Cl)cnc23)c1.
What is the InChIKey of Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
The InChIKey is YVPFQRWIXBVCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2.C18H21ClN6.C11H6Cl2N4/c1-26(17-29-25(34)35-16-18-6-3-2-4-7-18)10-12-33(13-11-26)21-15-28-23-22(31-32-24(23)30-21)19-8-5-9-20(27)14-19;1-18(11-20)5-7-25(8-6-18)14-10-21-16-15(23-24-17(16)22-14)12-3-2-4-13(19)9-12;12-7-3-1-2-6(4-7)9-10-11(17-16-9)15-8(13)5-14-10/h2-9,14-15H,10-13,16-17H2,1H3,(H,29,34)(H,30,31,32);2-4,9-10H,5-8,11,20H2,1H3,(H,22,23,24);1-5H,(H,15,16,17).
What are the key properties of Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine?
Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine has a molecular weight of 1112.96 g/mol, XLogP of 11.77, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl N-[[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;6-chloro-3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 162027651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162027651 — identifiers, structure, computed properties (public domain)
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