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

C27H25N7O — CID 73330894

IUPAC4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C27H25N7O/c1-16(2)18-6-4-7-20(12-18)33-27(35)19-10-9-17(3)22(13-19)34-25-21(8-5-11-28-25)23-24-26(31-14-29-23)32-15-30-24/h4-16H,1-3H3,(H,28,34)(H,33,35)(H,29,30,31,32)
InChIKeyVCGDGUIMJHDFOR-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.84
Rot. Bonds6

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

4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (PubChem CID 73330894) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
PubChem CID73330894
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C27H25N7O/c1-16(2)18-6-4-7-20(12-18)33-27(35)19-10-9-17(3)22(13-19)34-25-21(8-5-11-28-25)23-24-26(31-14-29-23)32-15-30-24/h4-16H,1-3H3,(H,28,34)(H,33,35)(H,29,30,31,32)
InChIKeyVCGDGUIMJHDFOR-UHFFFAOYSA-N
XLogP5.84
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The IUPAC name of 4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (CID 73330894) is 4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for 4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for 4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The InChIKey is VCGDGUIMJHDFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-16(2)18-6-4-7-20(12-18)33-27(35)19-10-9-17(3)22(13-19)34-25-21(8-5-11-28-25)23-24-26(31-14-29-23)32-15-30-24/h4-16H,1-3H3,(H,28,34)(H,33,35)(H,29,30,31,32).
What are the key properties of 4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide has a molecular weight of 463.55 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-propan-2-ylphenyl)-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 73330894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).