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

C25H21N7O2 — CID 73330893

IUPAC3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(C)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)c1
InChIInChI=1S/C25H21N7O2/c1-15-8-9-17(31-25(33)16-5-3-6-18(11-16)34-2)12-20(15)32-23-19(7-4-10-26-23)21-22-24(29-13-27-21)30-14-28-22/h3-14H,1-2H3,(H,26,32)(H,31,33)(H,27,28,29,30)
InChIKeyGJORKFGZQPJBPU-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.73
Rot. Bonds6

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

3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 73330893) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
PubChem CID73330893
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(C)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)c1
InChIInChI=1S/C25H21N7O2/c1-15-8-9-17(31-25(33)16-5-3-6-18(11-16)34-2)12-20(15)32-23-19(7-4-10-26-23)21-22-24(29-13-27-21)30-14-28-22/h3-14H,1-2H3,(H,26,32)(H,31,33)(H,27,28,29,30)
InChIKeyGJORKFGZQPJBPU-UHFFFAOYSA-N
XLogP4.73
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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NG-25
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N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 135394452
2-((2-((5-(2-(Dimethylamino)acetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
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2-{[2-({5-[2-(dimethylamino)acetamido]-2-methoxyphenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
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2-{[2-({1-[2-(dimethylamino)acetyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218590
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2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218598
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CID 58548303

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (CID 73330893) is 3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(C)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2)c1.
What is the InChIKey of 3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The InChIKey is GJORKFGZQPJBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-15-8-9-17(31-25(33)16-5-3-6-18(11-16)34-2)12-20(15)32-23-19(7-4-10-26-23)21-22-24(29-13-27-21)30-14-28-22/h3-14H,1-2H3,(H,26,32)(H,31,33)(H,27,28,29,30).
What are the key properties of 3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 73330893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).