ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate

C28H35N5O4 — CID 166503998

IUPACethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate
SMILESCCOC(=O)C12CC3CC(C1)C(n1c(=O)n(C)c4cnc(NC5=CC6CCOC6C=C5C)nc41)C(C3)C2
InChIInChI=1S/C28H35N5O4/c1-4-36-25(34)28-11-16-8-18(12-28)23(19(9-16)13-28)33-24-21(32(3)27(33)35)14-29-26(31-24)30-20-10-17-5-6-37-22(17)7-15(20)2/h7,10,14,16-19,22-23H,4-6,8-9,11-13H2,1-3H3,(H,29,30,31)
InChIKeyWZSJRWPNDHDJKJ-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.72
Rot. Bonds5

About ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate

ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate (PubChem CID 166503998) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate
PubChem CID166503998
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Nameethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate
SMILESCCOC(=O)C12CC3CC(C1)C(n1c(=O)n(C)c4cnc(NC5=CC6CCOC6C=C5C)nc41)C(C3)C2
InChIInChI=1S/C28H35N5O4/c1-4-36-25(34)28-11-16-8-18(12-28)23(19(9-16)13-28)33-24-21(32(3)27(33)35)14-29-26(31-24)30-20-10-17-5-6-37-22(17)7-15(20)2/h7,10,14,16-19,22-23H,4-6,8-9,11-13H2,1-3H3,(H,29,30,31)
InChIKeyWZSJRWPNDHDJKJ-UHFFFAOYSA-N
XLogP3.72
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate with MolForge

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Related Compounds

4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid
CID 156571362
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-[3-(hydroxymethyl)-1-adamantyl]-7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]purin-8-one
CID 156571352
6-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]tetracyclo[5.2.1.03,8.05,8]decane-3-carboxylic acid
CID 156571374
9-(4-methoxycyclohexyl)-7-methyl-2-[(7-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 162773303
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
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
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-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate?
The IUPAC name of ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate (CID 166503998) is ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate?
The canonical SMILES for ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate is CCOC(=O)C12CC3CC(C1)C(n1c(=O)n(C)c4cnc(NC5=CC6CCOC6C=C5C)nc41)C(C3)C2.
What is the InChIKey of ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate?
The InChIKey is WZSJRWPNDHDJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-4-36-25(34)28-11-16-8-18(12-28)23(19(9-16)13-28)33-24-21(32(3)27(33)35)14-29-26(31-24)30-20-10-17-5-6-37-22(17)7-15(20)2/h7,10,14,16-19,22-23H,4-6,8-9,11-13H2,1-3H3,(H,29,30,31).
What are the key properties of ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate?
ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-methyl-2-[(6-methyl-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-8-oxopurin-9-yl]adamantane-1-carboxylate is sourced from PubChem (CID 166503998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).