3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide

C108H116Cl10N24O13S — CID 159071254

About 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide (PubChem CID 159071254) has the molecular formula C108H116Cl10N24O13S and a molecular weight of 2344.87 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide
• PubChem CID: 159071254
• Molecular Formula: C108H116Cl10N24O13S
• Molecular Weight: 2344.87 g/mol
• Exact Mass: 2338.58
• IUPAC Name: 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide
• SMILES: CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCC(C(N)=O)CC1)C2=O.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCCC1)C2=O.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)Nc1ccnn1C)C2=O
• InChI: InChI=1S/C23H25Cl2N5O3.C22H25Cl2N5O4S.C21H20Cl2N6O2.C21H22Cl2N4O2.C21H24Cl2N4O2/c1-12-16(9-26)20(15-3-2-14(24)8-18(15)25)17-10-30(23(33)21(17)28-12)11-19(31)29-6-4-13(5-7-29)22(27)32;1-13-16(10-25)20(15-4-3-14(23)9-18(15)24)17-11-28(22(31)21(17)26-13)12-19(30)27-5-7-29(8-6-27)34(2,32)33;1-11-14(8-24)19(13-4-3-12(22)7-16(13)23)15-9-29(21(31)20(15)26-11)10-18(30)27-17-5-6-25-28(17)2;1-12-15(9-24)19(14-5-4-13(22)8-17(14)23)16-10-27(21(29)20(16)25-12)11-18(28)26-6-2-3-7-26;1-4-26(5-2)18(28)11-27-10-16-19(14-7-6-13(22)8-17(14)23)15(9-24)12(3)25-20(16)21(27)29/h2-3,8,13H,4-7,9-11,26H2,1H3,(H2,27,32);3-4,9H,5-8,10-12,25H2,1-2H3;3-7H,8-10,24H2,1-2H3,(H,27,30);4-5,8H,2-3,6-7,9-11,24H2,1H3;6-8H,4-5,9-11,24H2,1-3H3
• InChIKey: JZRFNYCTKVRHFO-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 504.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2344.87
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide?

The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide (CID 159071254) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide.

What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide?

The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide is CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCC(C(N)=O)CC1)C2=O.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCCC1)C2=O.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)Nc1ccnn1C)C2=O.

What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide?

The InChIKey is JZRFNYCTKVRHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3.C22H25Cl2N5O4S.C21H20Cl2N6O2.C21H22Cl2N4O2.C21H24Cl2N4O2/c1-12-16(9-26)20(15-3-2-14(24)8-18(15)25)17-10-30(23(33)21(17)28-12)11-19(31)29-6-4-13(5-7-29)22(27)32;1-13-16(10-25)20(15-4-3-14(23)9-18(15)24)17-11-28(22(31)21(17)26-13)12-19(30)27-5-7-29(8-6-27)34(2,32)33;1-11-14(8-24)19(13-4-3-12(22)7-16(13)23)15-9-29(21(31)20(15)26-11)10-18(30)27-17-5-6-25-28(17)2;1-12-15(9-24)19(14-5-4-13(22)8-17(14)23)16-10-27(21(29)20(16)25-12)11-18(28)26-6-2-3-7-26;1-4-26(5-2)18(28)11-27-10-16-19(14-7-6-13(22)8-17(14)23)15(9-24)12(3)25-20(16)21(27)29/h2-3,8,13H,4-7,9-11,26H2,1H3,(H2,27,32);3-4,9H,5-8,10-12,25H2,1-2H3;3-7H,8-10,24H2,1-2H3,(H,27,30);4-5,8H,2-3,6-7,9-11,24H2,1H3;6-8H,4-5,9-11,24H2,1-3H3.

What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide?

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide has a molecular weight of 2344.87 g/mol, XLogP of 14.58, 25 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one;3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-pyrrolo[3,4-b]pyridin-7-one;1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 159071254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).