N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide

C25H18Cl2FN7O — CID 162666240

IUPACN-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(F)c(Cl)c4)nc(Cl)nc32)cc1
InChIInChI=1S/C25H18Cl2FN7O/c26-17-11-16(9-10-18(17)28)31-22-21-23(34-25(27)33-22)35(13-30-21)12-14-5-7-15(8-6-14)24(36)32-20-4-2-1-3-19(20)29/h1-11,13H,12,29H2,(H,32,36)(H,31,33,34)
InChIKeyLFEQBIJHPHTVBD-UHFFFAOYSA-N
MW522.37 g/mol
LogP5.90
Rot. Bonds6

About N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide

N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide (PubChem CID 162666240) has the molecular formula C25H18Cl2FN7O and a molecular weight of 522.37 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide
PubChem CID162666240
Molecular FormulaC25H18Cl2FN7O
Molecular Weight522.37 g/mol
Exact Mass521.09
IUPAC NameN-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(F)c(Cl)c4)nc(Cl)nc32)cc1
InChIInChI=1S/C25H18Cl2FN7O/c26-17-11-16(9-10-18(17)28)31-22-21-23(34-25(27)33-22)35(13-30-21)12-14-5-7-15(8-6-14)24(36)32-20-4-2-1-3-19(20)29/h1-11,13H,12,29H2,(H,32,36)(H,31,33,34)
InChIKeyLFEQBIJHPHTVBD-UHFFFAOYSA-N
XLogP5.90
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.37
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Duvelisib
CID 50905713
Diphenyl purine derivative 2
CID 72713199
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
Ipi-145;ink1197
CID 58008990
Purfalcamine
CID 24762166
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
5-chloro-2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-3-phenylquinazolin-4-one
CID 137540896
5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one
CID 156809015
(4-{9-(3-Chloro-phenyl)-2-[2-(3H-imidazol-4-yl)-ethylamino]-9H-purin-6-ylamino}-phenyl)-piperidin-1-yl-methanone
CID 24762178
3-chloro-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 71723580

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide (CID 162666240) is N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(F)c(Cl)c4)nc(Cl)nc32)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide?
The InChIKey is LFEQBIJHPHTVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN7O/c26-17-11-16(9-10-18(17)28)31-22-21-23(34-25(27)33-22)35(13-30-21)12-14-5-7-15(8-6-14)24(36)32-20-4-2-1-3-19(20)29/h1-11,13H,12,29H2,(H,32,36)(H,31,33,34).
What are the key properties of N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide has a molecular weight of 522.37 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[2-chloro-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]benzamide is sourced from PubChem (CID 162666240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).