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

C25H20ClFN8O — CID 162670784

IUPAC4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(Nc2ccc(F)c(Cl)c2)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIInChI=1S/C25H20ClFN8O/c26-17-11-16(9-10-18(17)27)31-22-21-23(34-25(29)33-22)35(13-30-21)12-14-5-7-15(8-6-14)24(36)32-20-4-2-1-3-19(20)28/h1-11,13H,12,28H2,(H,32,36)(H3,29,31,33,34)
InChIKeyBWFYYTOGYBJCQR-UHFFFAOYSA-N
MW502.94 g/mol
LogP4.83
Rot. Bonds6

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

4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 162670784) has the molecular formula C25H20ClFN8O and a molecular weight of 502.94 g/mol. Its IUPAC name is 4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide
PubChem CID162670784
Molecular FormulaC25H20ClFN8O
Molecular Weight502.94 g/mol
Exact Mass502.14
IUPAC Name4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(Nc2ccc(F)c(Cl)c2)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIInChI=1S/C25H20ClFN8O/c26-17-11-16(9-10-18(17)27)31-22-21-23(34-25(29)33-22)35(13-30-21)12-14-5-7-15(8-6-14)24(36)32-20-4-2-1-3-19(20)28/h1-11,13H,12,28H2,(H,32,36)(H3,29,31,33,34)
InChIKeyBWFYYTOGYBJCQR-UHFFFAOYSA-N
XLogP4.83
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.94
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Duvelisib
CID 50905713
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
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
CID 155547150

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide (CID 162670784) is 4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide is Nc1nc(Nc2ccc(F)c(Cl)c2)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1.
What is the InChIKey of 4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is BWFYYTOGYBJCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN8O/c26-17-11-16(9-10-18(17)27)31-22-21-23(34-25(29)33-22)35(13-30-21)12-14-5-7-15(8-6-14)24(36)32-20-4-2-1-3-19(20)28/h1-11,13H,12,28H2,(H,32,36)(H3,29,31,33,34).
What are the key properties of 4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide?
4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 502.94 g/mol, XLogP of 4.83, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-(3-chloro-4-fluoroanilino)purin-9-yl]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 162670784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).