N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

C21H19FN8OS — CID 45100450

IUPACN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESFc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1
InChIInChI=1S/C21H19FN8OS/c22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29/h1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28)
InChIKeyDMGKPDYUJRJZHF-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.34
Rot. Bonds5

About N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (PubChem CID 45100450) has the molecular formula C21H19FN8OS and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
PubChem CID45100450
Molecular FormulaC21H19FN8OS
Molecular Weight450.50 g/mol
Exact Mass450.14
IUPAC NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESFc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1
InChIInChI=1S/C21H19FN8OS/c22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29/h1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28)
InChIKeyDMGKPDYUJRJZHF-UHFFFAOYSA-N
XLogP3.34
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (CID 45100450) is N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is Fc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)[nH]c2c1.
What is the InChIKey of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The InChIKey is DMGKPDYUJRJZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8OS/c22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29/h1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28).
What are the key properties of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine has a molecular weight of 450.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 45100450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).