4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide

C44H41F3N14O5 — CID 159574480

IUPAC4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
SMILESNCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C23H20F3N7O3.C21H21N7O2/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20;22-9-13-5-7-16(8-6-13)19(29)24-10-14-1-3-15(4-2-14)11-30-20-17-18(26-12-25-17)27-21(23)28-20/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33);1-8,12H,9-11,22H2,(H,24,29)(H3,23,25,26,27,28)
InChIKeyMIFNVWWMQRYWLI-UHFFFAOYSA-N
MW902.90 g/mol
LogP4.53
Rot. Bonds15

About 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide

4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide (PubChem CID 159574480) has the molecular formula C44H41F3N14O5 and a molecular weight of 902.90 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
PubChem CID159574480
Molecular FormulaC44H41F3N14O5
Molecular Weight902.90 g/mol
Exact Mass902.33
IUPAC Name4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
SMILESNCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C23H20F3N7O3.C21H21N7O2/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20;22-9-13-5-7-16(8-6-13)19(29)24-10-14-1-3-15(4-2-14)11-30-20-17-18(26-12-25-17)27-21(23)28-20/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33);1-8,12H,9-11,22H2,(H,24,29)(H3,23,25,26,27,28)
InChIKeyMIFNVWWMQRYWLI-UHFFFAOYSA-N
XLogP4.53
TPSA292.74 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.90
LogP ≤ 54.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
CID 10107108
Methyl 4-[[[2-(6-phenylmethoxypurin-9-yl)acetyl]amino]methyl]benzoate
CID 44246643
2-[4-(2-Amino-6-phenylmethoxypurin-9-yl)butyl]isoindole-1,3-dione
CID 168285852
O6-[4-(Trifluoroacetamidomethyl)benzyl]guanine
CID 29987694
2-(3-Benzoyl-3-methyltriazenyl)-6-benzyloxypurine
CID 5472801
4-((4-(((2-Amino-9H-purin-6-yl)oxy)methyl)benzyl)carbamoyl)-2-(7-(dimethylamino)-3-(dimethyliminio)-5,5-dimethyl-3,5-dihydrodibenzo[b,e]silin-10-yl)benzoate
CID 70678524
3,6-diamino-10-(4-((4-((4-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)carbamoyl)benzyl)amino)-4-oxobutyl)acridin-10-ium
CID 118052101
N-(4-(((2-amino-9H-purin-6-yl)oxy)methyl)benzyl)-3,6-bis(dimethylamino)-2'-(N,N-dimethylsulfamoyl)-10,10-dimethyl-3'-oxo-10H-spiro[anthracene-9,1'-isoindoline]-6'-carboxamide
CID 139208892
SNAP-CoraFluor-1 ligand
CID 156024452
(4-Methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
CID 117081211
N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
CID 117086884
N-[2-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[[6-[2-[2-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-3-[3-[2-[2-[2-[2-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]propanamide
CID 58107593

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide (CID 159574480) is 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide is NCc1ccc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)cc1.Nc1nc(OCc2ccc(CNC(=O)c3ccc(CNC(=O)C(F)(F)F)cc3)cc2)c2[nH]cnc2n1.
What is the InChIKey of 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
The InChIKey is MIFNVWWMQRYWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O3.C21H21N7O2/c24-23(25,26)21(35)29-10-14-5-7-16(8-6-14)19(34)28-9-13-1-3-15(4-2-13)11-36-20-17-18(31-12-30-17)32-22(27)33-20;22-9-13-5-7-16(8-6-13)19(29)24-10-14-1-3-15(4-2-14)11-30-20-17-18(26-12-25-17)27-21(23)28-20/h1-8,12H,9-11H2,(H,28,34)(H,29,35)(H3,27,30,31,32,33);1-8,12H,9-11,22H2,(H,24,29)(H3,23,25,26,27,28).
What are the key properties of 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide?
4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide has a molecular weight of 902.90 g/mol, XLogP of 4.53, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]benzamide;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide is sourced from PubChem (CID 159574480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).