4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide

C19H21FN6O3 — CID 166802275

IUPAC4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCCn1c(=O)n(C2CCOC2)c2nc(Nc3cc(F)c(C(N)=O)cc3C)ncc21
InChIInChI=1S/C19H21FN6O3/c1-3-25-15-8-22-18(23-14-7-13(20)12(16(21)27)6-10(14)2)24-17(15)26(19(25)28)11-4-5-29-9-11/h6-8,11H,3-5,9H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyRWUZMIYBDLLRPC-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.86
Rot. Bonds5

About 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide

4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide (PubChem CID 166802275) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
PubChem CID166802275
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCCn1c(=O)n(C2CCOC2)c2nc(Nc3cc(F)c(C(N)=O)cc3C)ncc21
InChIInChI=1S/C19H21FN6O3/c1-3-25-15-8-22-18(23-14-7-13(20)12(16(21)27)6-10(14)2)24-17(15)26(19(25)28)11-4-5-29-9-11/h6-8,11H,3-5,9H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyRWUZMIYBDLLRPC-UHFFFAOYSA-N
XLogP1.86
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 177344211
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
CID 177344173
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-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
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
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
CID 178015286
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
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575

Frequently Asked Questions

What is the IUPAC name of 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide (CID 166802275) is 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide is CCn1c(=O)n(C2CCOC2)c2nc(Nc3cc(F)c(C(N)=O)cc3C)ncc21.
What is the InChIKey of 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The InChIKey is RWUZMIYBDLLRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-3-25-15-8-22-18(23-14-7-13(20)12(16(21)27)6-10(14)2)24-17(15)26(19(25)28)11-4-5-29-9-11/h6-8,11H,3-5,9H2,1-2H3,(H2,21,27)(H,22,23,24).
What are the key properties of 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide?
4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide has a molecular weight of 400.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 166802275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).