Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine

C₅₇H₅₈Cl₄N₁₆O₄ — CID 158245521

About Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine

Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine (PubChem CID 158245521) has the molecular formula C₅₇H₅₈Cl₄N₁₆O₄ and a molecular weight of 1173.01 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine
• PubChem CID: 158245521
• Molecular Formula: C₅₇H₅₈Cl₄N₁₆O₄
• Molecular Weight: 1173.01 g/mol
• Exact Mass: 1170.36
• IUPAC Name: benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine
• SMILES: COCC1(CN)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.COCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.Clc1cnc2c(-c3ccccc3Cl)[nH]nc2n1
• InChI: InChI=1S/C27H29ClN6O3.C19H23ClN6O.C11H6Cl2N4/c1-36-18-27(17-30-26(35)37-16-19-7-3-2-4-8-19)11-13-34(14-12-27)22-15-29-24-23(32-33-25(24)31-22)20-9-5-6-10-21(20)28;1-27-12-19(11-21)6-8-26(9-7-19)15-10-22-17-16(24-25-18(17)23-15)13-4-2-3-5-14(13)20;12-7-4-2-1-3-6(7)9-10-11(17-16-9)15-8(13)5-14-10/h2-10,15H,11-14,16-18H2,1H3,(H,30,35)(H,31,32,33);2-5,10H,6-9,11-12,21H2,1H3,(H,23,24,25);1-5H,(H,15,16,17)
• InChIKey: GGBMGZQZRSDUKQ-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 252.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.01
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine?

The IUPAC name of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine (CID 158245521) is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine.

What is the SMILES notation for Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine?

The canonical SMILES for Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine is COCC1(CN)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.COCC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1.Clc1cnc2c(-c3ccccc3Cl)[nH]nc2n1.

What is the InChIKey of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine?

The InChIKey is GGBMGZQZRSDUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3.C19H23ClN6O.C11H6Cl2N4/c1-36-18-27(17-30-26(35)37-16-19-7-3-2-4-8-19)11-13-34(14-12-27)22-15-29-24-23(32-33-25(24)31-22)20-9-5-6-10-21(20)28;1-27-12-19(11-21)6-8-26(9-7-19)15-10-22-17-16(24-25-18(17)23-15)13-4-2-3-5-14(13)20;12-7-4-2-1-3-6(7)9-10-11(17-16-9)15-8(13)5-14-10/h2-10,15H,11-14,16-18H2,1H3,(H,30,35)(H,31,32,33);2-5,10H,6-9,11-12,21H2,1H3,(H,23,24,25);1-5H,(H,15,16,17).

What are the key properties of Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine?

Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine has a molecular weight of 1173.01 g/mol, XLogP of 11.02, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methyl]carbamate;6-chloro-3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazine;[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-(methoxymethyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 158245521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158245521 — identifiers, structure, computed properties (public domain)

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