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

C25H23ClF2N8O — CID 78333458

IUPAC9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
SMILESFc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3cccc(Cl)c3)nc2c1F
InChIInChI=1S/C25H23ClF2N8O/c26-16-3-1-2-15(12-16)6-7-36-14-30-22-23(33-25(34-24(22)36)35-8-10-37-11-9-35)29-13-19-31-18-5-4-17(27)20(28)21(18)32-19/h1-5,12,14H,6-11,13H2,(H,31,32)(H,29,33,34)
InChIKeySXFHPTCQLBSQEU-UHFFFAOYSA-N
MW524.96 g/mol
LogP4.33
Rot. Bonds7

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

9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine (PubChem CID 78333458) has the molecular formula C25H23ClF2N8O and a molecular weight of 524.96 g/mol. Its IUPAC name is 9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound Name9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
PubChem CID78333458
Molecular FormulaC25H23ClF2N8O
Molecular Weight524.96 g/mol
Exact Mass524.17
IUPAC Name9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
SMILESFc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3cccc(Cl)c3)nc2c1F
InChIInChI=1S/C25H23ClF2N8O/c26-16-3-1-2-15(12-16)6-7-36-14-30-22-23(33-25(34-24(22)36)35-8-10-37-11-9-35)29-13-19-31-18-5-4-17(27)20(28)21(18)32-19/h1-5,12,14H,6-11,13H2,(H,31,32)(H,29,33,34)
InChIKeySXFHPTCQLBSQEU-UHFFFAOYSA-N
XLogP4.33
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.96
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of 9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine (CID 78333458) is 9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for 9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for 9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine is Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3cccc(Cl)c3)nc2c1F.
What is the InChIKey of 9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine?
The InChIKey is SXFHPTCQLBSQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N8O/c26-16-3-1-2-15(12-16)6-7-36-14-30-22-23(33-25(34-24(22)36)35-8-10-37-11-9-35)29-13-19-31-18-5-4-17(27)20(28)21(18)32-19/h1-5,12,14H,6-11,13H2,(H,31,32)(H,29,33,34).
What are the key properties of 9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine?
9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine has a molecular weight of 524.96 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 78333458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).