3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C53H42BrN15O2 — CID 165007042

About 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 165007042) has the molecular formula C53H42BrN15O2 and a molecular weight of 1000.93 g/mol. Its IUPAC name is 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 165007042
• Molecular Formula: C53H42BrN15O2
• Molecular Weight: 1000.93 g/mol
• Exact Mass: 999.28
• IUPAC Name: 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(C(=O)Cc2cccc(C#N)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Br.Cn1ncc2c(N)nc(-c3cccnc3)nc21
• InChI: InChI=1S/C27H21N7O.C15H11BrN2O.C11H10N6/c1-17-8-9-20(24(35)12-18-5-3-6-19(11-18)14-28)13-23(17)31-26-22-16-30-34(2)27(22)33-25(32-26)21-7-4-10-29-15-21;1-10-5-6-12(8-14(10)16)15(19)18-13-4-2-3-11(7-13)9-17;1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h3-11,13,15-16H,12H2,1-2H3,(H,31,32,33);2-8H,1H3,(H,18,19);2-6H,1H3,(H2,12,15,16)
• InChIKey: JCRPAQUBHBCGNJ-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 244.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.93
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 165007042) is 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(C(=O)Cc2cccc(C#N)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Br.Cn1ncc2c(N)nc(-c3cccnc3)nc21.

What is the InChIKey of 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is JCRPAQUBHBCGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O.C15H11BrN2O.C11H10N6/c1-17-8-9-20(24(35)12-18-5-3-6-19(11-18)14-28)13-23(17)31-26-22-16-30-34(2)27(22)33-25(32-26)21-7-4-10-29-15-21;1-10-5-6-12(8-14(10)16)15(19)18-13-4-2-3-11(7-13)9-17;1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h3-11,13,15-16H,12H2,1-2H3,(H,31,32,33);2-8H,1H3,(H,18,19);2-6H,1H3,(H2,12,15,16).

What are the key properties of 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1000.93 g/mol, XLogP of 9.66, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-(3-cyanophenyl)-4-methylbenzamide;3-[2-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-oxoethyl]benzonitrile;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 165007042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).