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

C25H18N8O — CID 118720457

IUPAC3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H18N8O/c1-15-7-8-18(32-25(34)17-5-2-4-16(10-17)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)
InChIKeyGVVVKNSBSBPROI-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.59
Rot. Bonds5

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

3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 118720457) has the molecular formula C25H18N8O and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
PubChem CID118720457
Molecular FormulaC25H18N8O
Molecular Weight446.47 g/mol
Exact Mass446.16
IUPAC Name3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H18N8O/c1-15-7-8-18(32-25(34)17-5-2-4-16(10-17)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)
InChIKeyGVVVKNSBSBPROI-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 3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (CID 118720457) is 3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The InChIKey is GVVVKNSBSBPROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N8O/c1-15-7-8-18(32-25(34)17-5-2-4-16(10-17)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 3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]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 3-cyano-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 118720457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).