2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide

C21H25FN6O3 — CID 156889700

IUPAC2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C(C)C
InChIInChI=1S/C21H25FN6O3/c1-11(2)27-17-10-24-20(25-16-9-15(22)14(18(23)29)8-12(16)3)26-19(17)28(21(27)30)13-4-6-31-7-5-13/h8-11,13H,4-7H2,1-3H3,(H2,23,29)(H,24,25,26)
InChIKeyXDRJWRYUFKMWBR-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.82
Rot. Bonds5

About 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide

2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide (PubChem CID 156889700) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
PubChem CID156889700
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C(C)C
InChIInChI=1S/C21H25FN6O3/c1-11(2)27-17-10-24-20(25-16-9-15(22)14(18(23)29)8-12(16)3)26-19(17)28(21(27)30)13-4-6-31-7-5-13/h8-11,13H,4-7H2,1-3H3,(H2,23,29)(H,24,25,26)
InChIKeyXDRJWRYUFKMWBR-UHFFFAOYSA-N
XLogP2.82
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
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
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-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 177344211
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-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
CID 178015286
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
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-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide (CID 156889700) is 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide is Cc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C(C)C.
What is the InChIKey of 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide?
The InChIKey is XDRJWRYUFKMWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-11(2)27-17-10-24-20(25-16-9-15(22)14(18(23)29)8-12(16)3)26-19(17)28(21(27)30)13-4-6-31-7-5-13/h8-11,13H,4-7H2,1-3H3,(H2,23,29)(H,24,25,26).
What are the key properties of 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide?
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide has a molecular weight of 428.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide is sourced from PubChem (CID 156889700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).