N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide

C25H18N8O — CID 73331037

IUPACN-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H18N8O/c1-15-7-8-17(25(34)32-18-5-2-4-16(10-18)12-26)11-20(15)33-23-19(6-3-9-27-23)21-22-24(30-13-28-21)31-14-29-22/h2-11,13-14H,1H3,(H,27,33)(H,32,34)(H,28,29,30,31)
InChIKeySKZJSARUKPUIFQ-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.59
Rot. Bonds5

About N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide

N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (PubChem CID 73331037) has the molecular formula C25H18N8O and a molecular weight of 446.47 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
PubChem CID73331037
Molecular FormulaC25H18N8O
Molecular Weight446.47 g/mol
Exact Mass446.16
IUPAC NameN-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H18N8O/c1-15-7-8-17(25(34)32-18-5-2-4-16(10-18)12-26)11-20(15)33-23-19(6-3-9-27-23)21-22-24(30-13-28-21)31-14-29-22/h2-11,13-14H,1H3,(H,27,33)(H,32,34)(H,28,29,30,31)
InChIKeySKZJSARUKPUIFQ-UHFFFAOYSA-N
XLogP4.59
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The IUPAC name of N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (CID 73331037) is N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The InChIKey is SKZJSARUKPUIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N8O/c1-15-7-8-17(25(34)32-18-5-2-4-16(10-18)12-26)11-20(15)33-23-19(6-3-9-27-23)21-22-24(30-13-28-21)31-14-29-22/h2-11,13-14H,1H3,(H,27,33)(H,32,34)(H,28,29,30,31).
What are the key properties of N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide has a molecular weight of 446.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 73331037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).