N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

C26H20N8O — CID 167118264

IUPACN-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIInChI=1S/C26H20N8O/c1-16-8-9-18(26(35)30-20-7-3-5-17(11-20)13-27)12-22(16)31-24-21-15-29-34(2)25(21)33-23(32-24)19-6-4-10-28-14-19/h3-12,14-15H,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyASMWZAVRNQGHAB-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.60
Rot. Bonds5

About N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 167118264) has the molecular formula C26H20N8O and a molecular weight of 460.50 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
PubChem CID167118264
Molecular FormulaC26H20N8O
Molecular Weight460.50 g/mol
Exact Mass460.18
IUPAC NameN-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIInChI=1S/C26H20N8O/c1-16-8-9-18(26(35)30-20-7-3-5-17(11-20)13-27)12-22(16)31-24-21-15-29-34(2)25(21)33-23(32-24)19-6-4-10-28-14-19/h3-12,14-15H,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyASMWZAVRNQGHAB-UHFFFAOYSA-N
XLogP4.60
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (CID 167118264) is N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.
What is the InChIKey of N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is ASMWZAVRNQGHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O/c1-16-8-9-18(26(35)30-20-7-3-5-17(11-20)13-27)12-22(16)31-24-21-15-29-34(2)25(21)33-23(32-24)19-6-4-10-28-14-19/h3-12,14-15H,1-2H3,(H,30,35)(H,31,32,33).
What are the key properties of N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 460.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 167118264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).