2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine

C34H30F2N12O2 — CID 157208821

IUPAC2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
SMILESFc1ccc2c(c1)ncn2-c1ncc2ncn(C3CCOCC3)c2n1.Fc1ccc2ncn(-c3ncc4ncn(C5CCOCC5)c4n3)c2c1
InChIInChI=1S/2C17H15FN6O/c18-11-1-2-15-13(7-11)20-10-24(15)17-19-8-14-16(22-17)23(9-21-14)12-3-5-25-6-4-12;18-11-1-2-13-15(7-11)24(10-20-13)17-19-8-14-16(22-17)23(9-21-14)12-3-5-25-6-4-12/h2*1-2,7-10,12H,3-6H2
InChIKeyARQRTAROHDCWFZ-UHFFFAOYSA-N
MW676.69 g/mol
LogP5.31
Rot. Bonds4

About 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine

2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine (PubChem CID 157208821) has the molecular formula C34H30F2N12O2 and a molecular weight of 676.69 g/mol. Its IUPAC name is 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine.

Molecular Properties

Compound Name2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
PubChem CID157208821
Molecular FormulaC34H30F2N12O2
Molecular Weight676.69 g/mol
Exact Mass676.26
IUPAC Name2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
SMILESFc1ccc2c(c1)ncn2-c1ncc2ncn(C3CCOCC3)c2n1.Fc1ccc2ncn(-c3ncc4ncn(C5CCOCC5)c4n3)c2c1
InChIInChI=1S/2C17H15FN6O/c18-11-1-2-15-13(7-11)20-10-24(15)17-19-8-14-16(22-17)23(9-21-14)12-3-5-25-6-4-12;18-11-1-2-13-15(7-11)24(10-20-13)17-19-8-14-16(22-17)23(9-21-14)12-3-5-25-6-4-12/h2*1-2,7-10,12H,3-6H2
InChIKeyARQRTAROHDCWFZ-UHFFFAOYSA-N
XLogP5.31
TPSA141.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.69
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one
CID 46880122
8-N-(2,4-difluorophenyl)-2-N-(4-ethoxycyclohexyl)-9-(oxan-4-yl)purine-2,8-diamine
CID 57398025
4-(2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-8-(((1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl)-9H-purin-6-yl)morpholine
CID 67492561
2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)-7-pyrrolidin-1-ylimidazo[1,2-a]pyrimidin-5-amine
CID 71278233
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 78333498
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2-methyl-4-pyridinyl)-2-morpholin-4-ylpurin-6-amine
CID 145966880
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-2-ylpurin-6-amine
CID 145967749
N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145968214
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2-fluoro-4-pyridinyl)-2-morpholin-4-ylpurin-6-amine
CID 145969180
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-4-ylpurin-6-amine
CID 145970740
5-[3-(4-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 86268998
US10703755, Example 122
CID 132076877

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine?
The IUPAC name of 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine (CID 157208821) is 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine.
What is the SMILES notation for 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine?
The canonical SMILES for 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine is Fc1ccc2c(c1)ncn2-c1ncc2ncn(C3CCOCC3)c2n1.Fc1ccc2ncn(-c3ncc4ncn(C5CCOCC5)c4n3)c2c1.
What is the InChIKey of 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine?
The InChIKey is ARQRTAROHDCWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15FN6O/c18-11-1-2-15-13(7-11)20-10-24(15)17-19-8-14-16(22-17)23(9-21-14)12-3-5-25-6-4-12;18-11-1-2-13-15(7-11)24(10-20-13)17-19-8-14-16(22-17)23(9-21-14)12-3-5-25-6-4-12/h2*1-2,7-10,12H,3-6H2.
What are the key properties of 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine?
2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine has a molecular weight of 676.69 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine;2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine is sourced from PubChem (CID 157208821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).