6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine

C19H18FN6O2S2- — CID 170538138

IUPAC6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine
SMILESO=S([O-])Nc1cc(CCCn2cnc3c(NCc4ccccc4)nc(F)nc32)cs1
InChIInChI=1S/C19H19FN6O2S2/c20-19-23-17(21-10-13-5-2-1-3-6-13)16-18(24-19)26(12-22-16)8-4-7-14-9-15(29-11-14)25-30(27)28/h1-3,5-6,9,11-12,25H,4,7-8,10H2,(H,27,28)(H,21,23,24)/p-1
InChIKeyIGILBEKXFJALJS-UHFFFAOYSA-M
MW445.53 g/mol
LogP3.48
Rot. Bonds9

About 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine

6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine (PubChem CID 170538138) has the molecular formula C19H18FN6O2S2- and a molecular weight of 445.53 g/mol. Its IUPAC name is 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine.

Molecular Properties

Compound Name6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine
PubChem CID170538138
Molecular FormulaC19H18FN6O2S2-
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC Name6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine
SMILESO=S([O-])Nc1cc(CCCn2cnc3c(NCc4ccccc4)nc(F)nc32)cs1
InChIInChI=1S/C19H19FN6O2S2/c20-19-23-17(21-10-13-5-2-1-3-6-13)16-18(24-19)26(12-22-16)8-4-7-14-9-15(29-11-14)25-30(27)28/h1-3,5-6,9,11-12,25H,4,7-8,10H2,(H,27,28)(H,21,23,24)/p-1
InChIKeyIGILBEKXFJALJS-UHFFFAOYSA-M
XLogP3.48
TPSA107.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-[3-[6-(benzylamino)-2-fluoropurin-9-yl]propyl]-1,2-oxazole-3-sulfonamide
CID 164925550
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
2-fluoro-9-(111C)methyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 140906921
N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine
CID 158581422
1-[2-[6-(benzylamino)-2-thiophen-2-ylpurin-9-yl]ethyl]pyrrolidin-2-one
CID 117089731
N-benzyl-9-heptylpurin-6-amine
CID 71371736
2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
CID 10503846
6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 146289671
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
CID 89199326
1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117090977
N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine
CID 56683479

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine?
The IUPAC name of 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine (CID 170538138) is 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine.
What is the SMILES notation for 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine?
The canonical SMILES for 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine is O=S([O-])Nc1cc(CCCn2cnc3c(NCc4ccccc4)nc(F)nc32)cs1.
What is the InChIKey of 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine?
The InChIKey is IGILBEKXFJALJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19FN6O2S2/c20-19-23-17(21-10-13-5-2-1-3-6-13)16-18(24-19)26(12-22-16)8-4-7-14-9-15(29-11-14)25-30(27)28/h1-3,5-6,9,11-12,25H,4,7-8,10H2,(H,27,28)(H,21,23,24)/p-1.
What are the key properties of 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine?
6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine has a molecular weight of 445.53 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-2-fluoro-9-[3-[5-(sulfinatoamino)thiophen-3-yl]propyl]purine is sourced from PubChem (CID 170538138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).