9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine

C23H21F2N9O — CID 78333447

IUPAC9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
SMILESNc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C23H21F2N9O/c24-15-5-6-16-19(18(15)25)30-17(29-16)11-27-21-20-22(32-23(31-21)33-7-9-35-10-8-33)34(12-28-20)14-3-1-13(26)2-4-14/h1-6,12H,7-11,26H2,(H,29,30)(H,27,31,32)
InChIKeyXYTWZFGEDUXBNC-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.00
Rot. Bonds5

About 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine

9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine (PubChem CID 78333447) has the molecular formula C23H21F2N9O and a molecular weight of 477.48 g/mol. Its IUPAC name is 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound Name9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
PubChem CID78333447
Molecular FormulaC23H21F2N9O
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
SMILESNc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C23H21F2N9O/c24-15-5-6-16-19(18(15)25)30-17(29-16)11-27-21-20-22(32-23(31-21)33-7-9-35-10-8-33)34(12-28-20)14-3-1-13(26)2-4-14/h1-6,12H,7-11,26H2,(H,29,30)(H,27,31,32)
InChIKeyXYTWZFGEDUXBNC-UHFFFAOYSA-N
XLogP3.00
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine
CID 146254109
9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 78333458
N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 73265156
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 78333467
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 160831908
6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
CID 156846842
N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 53245507
(3R)-1-[6-[(6-chloro-1H-benzimidazol-2-yl)methylamino]-9-(3-fluorophenyl)purin-2-yl]pyrrolidin-3-ol
CID 70679336
7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 156846788

Frequently Asked Questions

What is the IUPAC name of 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine (CID 78333447) is 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine is Nc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1.
What is the InChIKey of 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine?
The InChIKey is XYTWZFGEDUXBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N9O/c24-15-5-6-16-19(18(15)25)30-17(29-16)11-27-21-20-22(32-23(31-21)33-7-9-35-10-8-33)34(12-28-20)14-3-1-13(26)2-4-14/h1-6,12H,7-11,26H2,(H,29,30)(H,27,31,32).
What are the key properties of 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine?
9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine has a molecular weight of 477.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 78333447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).