2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide

C58H72N12O6Si — CID 87650646

IUPAC2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide
SMILESCNc1cc(-c2cnc3c(c2)c(-c2ccccc2OC)nn3COCC[Si](C)(C)C)ccc1C(=O)NCCN(C)C.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(C(=O)NCCN(C)C)c(N(C)C(C)=O)c3)cc12
InChIInChI=1S/C31H42N6O3Si.C27H30N6O3/c1-32-27-19-22(12-13-24(27)31(38)33-14-15-36(2)3)23-18-26-29(25-10-8-9-11-28(25)39-4)35-37(30(26)34-20-23)21-40-16-17-41(5,6)7;1-17(34)33(4)23-15-18(10-11-20(23)27(35)28-12-13-32(2)3)19-14-22-25(30-31-26(22)29-16-19)21-8-6-7-9-24(21)36-5/h8-13,18-20,32H,14-17,21H2,1-7H3,(H,33,38);6-11,14-16H,12-13H2,1-5H3,(H,28,35)(H,29,30,31)
InChIKeyHPKFTJMVKDQXFN-UHFFFAOYSA-N
MW1061.38 g/mol
LogP8.99
Rot. Bonds21

About 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide

2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide (PubChem CID 87650646) has the molecular formula C58H72N12O6Si and a molecular weight of 1061.38 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide
PubChem CID87650646
Molecular FormulaC58H72N12O6Si
Molecular Weight1061.38 g/mol
Exact Mass1060.55
IUPAC Name2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide
SMILESCNc1cc(-c2cnc3c(c2)c(-c2ccccc2OC)nn3COCC[Si](C)(C)C)ccc1C(=O)NCCN(C)C.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(C(=O)NCCN(C)C)c(N(C)C(C)=O)c3)cc12
InChIInChI=1S/C31H42N6O3Si.C27H30N6O3/c1-32-27-19-22(12-13-24(27)31(38)33-14-15-36(2)3)23-18-26-29(25-10-8-9-11-28(25)39-4)35-37(30(26)34-20-23)21-40-16-17-41(5,6)7;1-17(34)33(4)23-15-18(10-11-20(23)27(35)28-12-13-32(2)3)19-14-22-25(30-31-26(22)29-16-19)21-8-6-7-9-24(21)36-5/h8-13,18-20,32H,14-17,21H2,1-7H3,(H,33,38);6-11,14-16H,12-13H2,1-5H3,(H,28,35)(H,29,30,31)
InChIKeyHPKFTJMVKDQXFN-UHFFFAOYSA-N
XLogP8.99
TPSA196.99 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.38
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide?
The IUPAC name of 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide (CID 87650646) is 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide.
What is the SMILES notation for 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide?
The canonical SMILES for 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide is CNc1cc(-c2cnc3c(c2)c(-c2ccccc2OC)nn3COCC[Si](C)(C)C)ccc1C(=O)NCCN(C)C.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(C(=O)NCCN(C)C)c(N(C)C(C)=O)c3)cc12.
What is the InChIKey of 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide?
The InChIKey is HPKFTJMVKDQXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3Si.C27H30N6O3/c1-32-27-19-22(12-13-24(27)31(38)33-14-15-36(2)3)23-18-26-29(25-10-8-9-11-28(25)39-4)35-37(30(26)34-20-23)21-40-16-17-41(5,6)7;1-17(34)33(4)23-15-18(10-11-20(23)27(35)28-12-13-32(2)3)19-14-22-25(30-31-26(22)29-16-19)21-8-6-7-9-24(21)36-5/h8-13,18-20,32H,14-17,21H2,1-7H3,(H,33,38);6-11,14-16H,12-13H2,1-5H3,(H,28,35)(H,29,30,31).
What are the key properties of 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide?
2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide has a molecular weight of 1061.38 g/mol, XLogP of 8.99, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;N-[2-(dimethylamino)ethyl]-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-2-(methylamino)benzamide is sourced from PubChem (CID 87650646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).