cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide

C21H27FN6O3 — CID 178015286

IUPACcyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C)c(=O)n2C.OC1CCCCC1
InChIInChI=1S/C15H15FN6O2.C6H12O/c1-7-4-8(12(17)23)9(16)5-10(7)19-14-18-6-11-13(20-14)22(3)15(24)21(11)2;7-6-4-2-1-3-5-6/h4-6H,1-3H3,(H2,17,23)(H,18,19,20);6-7H,1-5H2
InChIKeyYMFQJUTVNURFCT-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.27
Rot. Bonds3

About cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide

cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide (PubChem CID 178015286) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Namecyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
PubChem CID178015286
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Namecyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C)c(=O)n2C.OC1CCCCC1
InChIInChI=1S/C15H15FN6O2.C6H12O/c1-7-4-8(12(17)23)9(16)5-10(7)19-14-18-6-11-13(20-14)22(3)15(24)21(11)2;7-6-4-2-1-3-5-6/h4-6H,1-3H3,(H2,17,23)(H,18,19,20);6-7H,1-5H2
InChIKeyYMFQJUTVNURFCT-UHFFFAOYSA-N
XLogP2.27
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156571325
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
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
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
4-[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 178120166
2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891
2-fluoro-5-methyl-4-[(1-methyl-5-piperidin-4-yl-2,4-dihydropyrimido[4,5-d][1,3,6]oxadiazepin-7-yl)amino]benzamide
CID 177338735

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide?
The IUPAC name of cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide (CID 178015286) is cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide?
The canonical SMILES for cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C)c(=O)n2C.OC1CCCCC1.
What is the InChIKey of cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide?
The InChIKey is YMFQJUTVNURFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O2.C6H12O/c1-7-4-8(12(17)23)9(16)5-10(7)19-14-18-6-11-13(20-14)22(3)15(24)21(11)2;7-6-4-2-1-3-5-6/h4-6H,1-3H3,(H2,17,23)(H,18,19,20);6-7H,1-5H2.
What are the key properties of cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide?
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide has a molecular weight of 430.48 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 178015286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).