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

C25H26N4O — CID 118139207

IUPAC4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
SMILESCc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H26N4O/c1-16-13-18(22-21-11-12-26-23(21)29-15-28-22)5-6-19(16)14-27-24(30)17-7-9-20(10-8-17)25(2,3)4/h5-13,15H,14H2,1-4H3,(H,27,30)(H,26,28,29)
InChIKeyKGJGITMOPYWSNC-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.16
Rot. Bonds4

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

4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide (PubChem CID 118139207) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
PubChem CID118139207
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
SMILESCc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H26N4O/c1-16-13-18(22-21-11-12-26-23(21)29-15-28-22)5-6-19(16)14-27-24(30)17-7-9-20(10-8-17)25(2,3)4/h5-13,15H,14H2,1-4H3,(H,27,30)(H,26,28,29)
InChIKeyKGJGITMOPYWSNC-UHFFFAOYSA-N
XLogP5.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.16
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-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide (CID 118139207) is 4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide is Cc1cc(-c2ncnc3[nH]ccc23)ccc1CNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
The InChIKey is KGJGITMOPYWSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-16-13-18(22-21-11-12-26-23(21)29-15-28-22)5-6-19(16)14-27-24(30)17-7-9-20(10-8-17)25(2,3)4/h5-13,15H,14H2,1-4H3,(H,27,30)(H,26,28,29).
What are the key properties of 4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
4-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 5.16, 4 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-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 118139207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).