4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

C25H26N4O — CID 169203987

IUPAC4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
SMILESCc1cc2c(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)cc3)ncnc2[nH]1
InChIInChI=1S/C25H26N4O/c1-16-13-21-22(27-15-28-23(21)29-16)18-7-5-17(6-8-18)14-26-24(30)19-9-11-20(12-10-19)25(2,3)4/h5-13,15H,14H2,1-4H3,(H,26,30)(H,27,28,29)
InChIKeyQEXQZWPLWUFMJN-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.16
Rot. Bonds4

About 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide (PubChem CID 169203987) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
PubChem CID169203987
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
SMILESCc1cc2c(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)cc3)ncnc2[nH]1
InChIInChI=1S/C25H26N4O/c1-16-13-21-22(27-15-28-23(21)29-16)18-7-5-17(6-8-18)14-26-24(30)19-9-11-20(12-10-19)25(2,3)4/h5-13,15H,14H2,1-4H3,(H,26,30)(H,27,28,29)
InChIKeyQEXQZWPLWUFMJN-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

Analyze 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide with MolForge

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
CID 118139095
4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 110430514
4-tert-butyl-N-[[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 118139180
4-[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]-N-[2-(dimethylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 74221489
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854
ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11743549
tert-butyl N-[[4-[6-[4-(4-propoxybutanoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
CID 144862993
N-[(4-tert-butylphenyl)methyl]-1H-indazole-5-carboxamide
CID 22933798
4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 82375437
4-[6-(2-methylpropanoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzoic acid
CID 134308873
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide (CID 169203987) is 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide is Cc1cc2c(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)cc3)ncnc2[nH]1.
What is the InChIKey of 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
The InChIKey is QEXQZWPLWUFMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-16-13-21-22(27-15-28-23(21)29-16)18-7-5-17(6-8-18)14-26-24(30)19-9-11-20(12-10-19)25(2,3)4/h5-13,15H,14H2,1-4H3,(H,26,30)(H,27,28,29).
What are the key properties of 4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide?
4-tert-butyl-N-[[4-(6-methyl-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-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 169203987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).