N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine

C25H22F4N8O — CID 78333470

IUPACN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine
SMILESFc1cc(F)cc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C25H22F4N8O/c26-15-9-14(10-16(27)11-15)3-4-37-13-31-22-23(34-25(35-24(22)37)36-5-7-38-8-6-36)30-12-19-32-18-2-1-17(28)20(29)21(18)33-19/h1-2,9-11,13H,3-8,12H2,(H,32,33)(H,30,34,35)
InChIKeyTXTAYJBLYOGTSL-UHFFFAOYSA-N
MW526.50 g/mol
LogP3.95
Rot. Bonds7

About N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine

N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine (PubChem CID 78333470) has the molecular formula C25H22F4N8O and a molecular weight of 526.50 g/mol. Its IUPAC name is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine
PubChem CID78333470
Molecular FormulaC25H22F4N8O
Molecular Weight526.50 g/mol
Exact Mass526.19
IUPAC NameN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine
SMILESFc1cc(F)cc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C25H22F4N8O/c26-15-9-14(10-16(27)11-15)3-4-37-13-31-22-23(34-25(35-24(22)37)36-5-7-38-8-6-36)30-12-19-32-18-2-1-17(28)20(29)21(18)33-19/h1-2,9-11,13H,3-8,12H2,(H,32,33)(H,30,34,35)
InChIKeyTXTAYJBLYOGTSL-UHFFFAOYSA-N
XLogP3.95
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine (CID 78333470) is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine is Fc1cc(F)cc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine?
The InChIKey is TXTAYJBLYOGTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N8O/c26-15-9-14(10-16(27)11-15)3-4-37-13-31-22-23(34-25(35-24(22)37)36-5-7-38-8-6-36)30-12-19-32-18-2-1-17(28)20(29)21(18)33-19/h1-2,9-11,13H,3-8,12H2,(H,32,33)(H,30,34,35).
What are the key properties of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine?
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine has a molecular weight of 526.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-(3,5-difluorophenyl)ethyl]-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 78333470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).