2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one

C24H24FN7O2 — CID 167255822

IUPAC2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one
SMILESCn1c(=O)n(C23CC4CC(CC(O)(C4)C2)C3)c2nc(Nc3cc4cncnc4cc3F)ncc21
InChIInChI=1S/C24H24FN7O2/c1-31-19-10-27-21(29-18-3-15-9-26-12-28-17(15)4-16(18)25)30-20(19)32(22(31)33)23-5-13-2-14(6-23)8-24(34,7-13)11-23/h3-4,9-10,12-14,34H,2,5-8,11H2,1H3,(H,27,29,30)
InChIKeyIEBLIRMRHXOEBI-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.00
Rot. Bonds3

About 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one

2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one (PubChem CID 167255822) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one.

Molecular Properties

Compound Name2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one
PubChem CID167255822
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one
SMILESCn1c(=O)n(C23CC4CC(CC(O)(C4)C2)C3)c2nc(Nc3cc4cncnc4cc3F)ncc21
InChIInChI=1S/C24H24FN7O2/c1-31-19-10-27-21(29-18-3-15-9-26-12-28-17(15)4-16(18)25)30-20(19)32(22(31)33)23-5-13-2-14(6-23)8-24(34,7-13)11-23/h3-4,9-10,12-14,34H,2,5-8,11H2,1H3,(H,27,29,30)
InChIKeyIEBLIRMRHXOEBI-UHFFFAOYSA-N
XLogP3.00
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one with MolForge

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Related Compounds

9-(3-hydroxy-1-adamantyl)-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one
CID 167255382
9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one
CID 167255418
9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919108
9-[3-(hydroxymethyl)-1-adamantyl]-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one
CID 156571352
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(4-oxo-1-adamantyl)purin-8-one
CID 156571209
9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one
CID 166504003
9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156576529
9-(4-methoxy-1-tricyclo[3.3.1.03,7]nonanyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156571299
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-[3-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-1-bicyclo[1.1.1]pentanyl]acetonitrile
CID 176845877
9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 159157917
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

Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one?
The IUPAC name of 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one (CID 167255822) is 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one.
What is the SMILES notation for 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one?
The canonical SMILES for 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one is Cn1c(=O)n(C23CC4CC(CC(O)(C4)C2)C3)c2nc(Nc3cc4cncnc4cc3F)ncc21.
What is the InChIKey of 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one?
The InChIKey is IEBLIRMRHXOEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-31-19-10-27-21(29-18-3-15-9-26-12-28-17(15)4-16(18)25)30-20(19)32(22(31)33)23-5-13-2-14(6-23)8-24(34,7-13)11-23/h3-4,9-10,12-14,34H,2,5-8,11H2,1H3,(H,27,29,30).
What are the key properties of 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one?
2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one has a molecular weight of 461.50 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoroquinazolin-6-yl)amino]-9-(3-hydroxy-1-adamantyl)-7-methylpurin-8-one is sourced from PubChem (CID 167255822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).