2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile

C19H19FN6O2 — CID 156889767

IUPAC2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
SMILESCc1c(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)ccc(C#N)c1F
InChIInChI=1S/C19H19FN6O2/c1-11-14(4-3-12(9-21)16(11)20)23-18-22-10-15-17(24-18)26(19(27)25(15)2)13-5-7-28-8-6-13/h3-4,10,13H,5-8H2,1-2H3,(H,22,23,24)
InChIKeyWOFACWYODZJSHO-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.54
Rot. Bonds3

About 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile

2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile (PubChem CID 156889767) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
PubChem CID156889767
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
SMILESCc1c(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)ccc(C#N)c1F
InChIInChI=1S/C19H19FN6O2/c1-11-14(4-3-12(9-21)16(11)20)23-18-22-10-15-17(24-18)26(19(27)25(15)2)13-5-7-28-8-6-13/h3-4,10,13H,5-8H2,1-2H3,(H,22,23,24)
InChIKeyWOFACWYODZJSHO-UHFFFAOYSA-N
XLogP2.54
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile
CID 175712462
3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile
CID 175603761
3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile
CID 171617902
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
CID 177365111

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile (CID 156889767) is 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile is Cc1c(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)ccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile?
The InChIKey is WOFACWYODZJSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-11-14(4-3-12(9-21)16(11)20)23-18-22-10-15-17(24-18)26(19(27)25(15)2)13-5-7-28-8-6-13/h3-4,10,13H,5-8H2,1-2H3,(H,22,23,24).
What are the key properties of 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile?
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile has a molecular weight of 382.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile is sourced from PubChem (CID 156889767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).