ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate

C22H28FN5O4 — CID 178120200

IUPACethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
SMILESCC.COC(=O)c1cc(C)c(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)cc1F
InChIInChI=1S/C20H22FN5O4.C2H6/c1-11-8-13(18(27)29-3)14(21)9-15(11)23-19-22-10-16-17(24-19)26(20(28)25(16)2)12-4-6-30-7-5-12;1-2/h8-10,12H,4-7H2,1-3H3,(H,22,23,24);1-2H3
InChIKeyDTZYDQKZJFHEEB-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.49
Rot. Bonds4

About ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate

ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate (PubChem CID 178120200) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
PubChem CID178120200
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Nameethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
SMILESCC.COC(=O)c1cc(C)c(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)cc1F
InChIInChI=1S/C20H22FN5O4.C2H6/c1-11-8-13(18(27)29-3)14(21)9-15(11)23-19-22-10-16-17(24-19)26(20(28)25(16)2)12-4-6-30-7-5-12;1-2/h8-10,12H,4-7H2,1-3H3,(H,22,23,24);1-2H3
InChIKeyDTZYDQKZJFHEEB-UHFFFAOYSA-N
XLogP3.49
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
2-fluoro-4-[[9-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-7-methyl-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 166802523
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate?
The IUPAC name of ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate (CID 178120200) is ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate.
What is the SMILES notation for ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate?
The canonical SMILES for ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate is CC.COC(=O)c1cc(C)c(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3C)cc1F.
What is the InChIKey of ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate?
The InChIKey is DTZYDQKZJFHEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4.C2H6/c1-11-8-13(18(27)29-3)14(21)9-15(11)23-19-22-10-16-17(24-19)26(20(28)25(16)2)12-4-6-30-7-5-12;1-2/h8-10,12H,4-7H2,1-3H3,(H,22,23,24);1-2H3.
What are the key properties of ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate?
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate has a molecular weight of 445.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate is sourced from PubChem (CID 178120200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).