4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H19F3N8O3 — CID 121403106

IUPAC4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C28H19F3N8O3/c1-2-4-22(40)36-18-5-3-6-20(14-18)39-25-23(24(32)34-15-35-25)38(27(39)42)19-9-7-16(8-10-19)26(41)37-21-13-17(11-12-33-21)28(29,30)31/h3,5-15H,1H3,(H,36,40)(H2,32,34,35)(H,33,37,41)
InChIKeyCOWPOQVXSFYHGL-UHFFFAOYSA-N
MW572.51 g/mol
LogP3.78
Rot. Bonds5

About 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121403106) has the molecular formula C28H19F3N8O3 and a molecular weight of 572.51 g/mol. Its IUPAC name is 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121403106
Molecular FormulaC28H19F3N8O3
Molecular Weight572.51 g/mol
Exact Mass572.15
IUPAC Name4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C28H19F3N8O3/c1-2-4-22(40)36-18-5-3-6-20(14-18)39-25-23(24(32)34-15-35-25)38(27(39)42)19-9-7-16(8-10-19)26(41)37-21-13-17(11-12-33-21)28(29,30)31/h3,5-15H,1H3,(H,36,40)(H2,32,34,35)(H,33,37,41)
InChIKeyCOWPOQVXSFYHGL-UHFFFAOYSA-N
XLogP3.78
TPSA149.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121403106) is 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is COWPOQVXSFYHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N8O3/c1-2-4-22(40)36-18-5-3-6-20(14-18)39-25-23(24(32)34-15-35-25)38(27(39)42)19-9-7-16(8-10-19)26(41)37-21-13-17(11-12-33-21)28(29,30)31/h3,5-15H,1H3,(H,36,40)(H2,32,34,35)(H,33,37,41).
What are the key properties of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 572.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121403106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).