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

C25H28ClN5O4 — CID 156571362

IUPAC4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid
SMILESCn1c(=O)n(C2C3CC4CC2CC(C(=O)O)(C4)C3)c2nc(NC3=CC4CCOC4C=C3Cl)ncc21
InChIInChI=1S/C25H28ClN5O4/c1-30-18-11-27-23(28-17-6-13-2-3-35-19(13)7-16(17)26)29-21(18)31(24(30)34)20-14-4-12-5-15(20)10-25(8-12,9-14)22(32)33/h6-7,11-15,19-20H,2-5,8-10H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyWWGAEPSRYQCALI-UHFFFAOYSA-N
MW497.98 g/mol
LogP3.42
Rot. Bonds4

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

4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid (PubChem CID 156571362) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is 4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid
PubChem CID156571362
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid
SMILESCn1c(=O)n(C2C3CC4CC2CC(C(=O)O)(C4)C3)c2nc(NC3=CC4CCOC4C=C3Cl)ncc21
InChIInChI=1S/C25H28ClN5O4/c1-30-18-11-27-23(28-17-6-13-2-3-35-19(13)7-16(17)26)29-21(18)31(24(30)34)20-14-4-12-5-15(20)10-25(8-12,9-14)22(32)33/h6-7,11-15,19-20H,2-5,8-10H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyWWGAEPSRYQCALI-UHFFFAOYSA-N
XLogP3.42
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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
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
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
9-(5-hydroxy-2-adamantyl)-2-(4-isocyano-2-methylanilino)-7-methylpurin-8-one
CID 166504003
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
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-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
CID 175688499
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid?
The IUPAC name of 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) is 4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid is Cn1c(=O)n(C2C3CC4CC2CC(C(=O)O)(C4)C3)c2nc(NC3=CC4CCOC4C=C3Cl)ncc21.
What is the InChIKey of 4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid?
The InChIKey is WWGAEPSRYQCALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-30-18-11-27-23(28-17-6-13-2-3-35-19(13)7-16(17)26)29-21(18)31(24(30)34)20-14-4-12-5-15(20)10-25(8-12,9-14)22(32)33/h6-7,11-15,19-20H,2-5,8-10H2,1H3,(H,32,33)(H,27,28,29).
What are the key properties of 4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid?
4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid has a molecular weight of 497.98 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)amino]-7-methyl-8-oxopurin-9-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 156571362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).