4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile

C21H16FN7O2S — CID 77428429

IUPAC4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1cccc2nc3n(c12)Cc1ccc(F)cc1C3Nc1ncnc(N)c1C#N
InChIInChI=1S/C21H16FN7O2S/c1-32(30,31)16-4-2-3-15-18(16)29-9-11-5-6-12(22)7-13(11)17(21(29)27-15)28-20-14(8-23)19(24)25-10-26-20/h2-7,10,17H,9H2,1H3,(H3,24,25,26,28)
InChIKeySJXJCAZXNLNHAU-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.39
Rot. Bonds3

About 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile

4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 77428429) has the molecular formula C21H16FN7O2S and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile
PubChem CID77428429
Molecular FormulaC21H16FN7O2S
Molecular Weight449.47 g/mol
Exact Mass449.11
IUPAC Name4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1cccc2nc3n(c12)Cc1ccc(F)cc1C3Nc1ncnc(N)c1C#N
InChIInChI=1S/C21H16FN7O2S/c1-32(30,31)16-4-2-3-15-18(16)29-9-11-5-6-12(22)7-13(11)17(21(29)27-15)28-20-14(8-23)19(24)25-10-26-20/h2-7,10,17H,9H2,1H3,(H3,24,25,26,28)
InChIKeySJXJCAZXNLNHAU-UHFFFAOYSA-N
XLogP2.39
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile (CID 77428429) is 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile is CS(=O)(=O)c1cccc2nc3n(c12)Cc1ccc(F)cc1C3Nc1ncnc(N)c1C#N.
What is the InChIKey of 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is SJXJCAZXNLNHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2S/c1-32(30,31)16-4-2-3-15-18(16)29-9-11-5-6-12(22)7-13(11)17(21(29)27-15)28-20-14(8-23)19(24)25-10-26-20/h2-7,10,17H,9H2,1H3,(H3,24,25,26,28).
What are the key properties of 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile?
4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 449.47 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(8-fluoro-1-methylsulfonyl-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 77428429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).