4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

C26H28N4O — CID 118139180

IUPAC4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
SMILESCCc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28N4O/c1-5-17-14-19(23-22-12-13-27-24(22)30-16-29-23)6-7-20(17)15-28-25(31)18-8-10-21(11-9-18)26(2,3)4/h6-14,16H,5,15H2,1-4H3,(H,28,31)(H,27,29,30)
InChIKeyHLMXUJQCTXEWMA-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.41
Rot. Bonds5

About 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide (PubChem CID 118139180) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
PubChem CID118139180
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
SMILESCCc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28N4O/c1-5-17-14-19(23-22-12-13-27-24(22)30-16-29-23)6-7-20(17)15-28-25(31)18-8-10-21(11-9-18)26(2,3)4/h6-14,16H,5,15H2,1-4H3,(H,28,31)(H,27,29,30)
InChIKeyHLMXUJQCTXEWMA-UHFFFAOYSA-N
XLogP5.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide (CID 118139180) is 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide is CCc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
The InChIKey is HLMXUJQCTXEWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-5-17-14-19(23-22-12-13-27-24(22)30-16-29-23)6-7-20(17)15-28-25(31)18-8-10-21(11-9-18)26(2,3)4/h6-14,16H,5,15H2,1-4H3,(H,28,31)(H,27,29,30).
What are the key properties of 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide has a molecular weight of 412.54 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 118139180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).