[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid

C29H43N7O4 — CID 123342803

IUPAC[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
SMILESC=CC1CCC(Cn2c(C(C)(O)C3CCOCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C29H43N7O4/c1-4-18-8-10-19(11-9-18)16-36-22-24(31-17(2)20-6-5-7-20)33-26(23(30)32-28(37)38)34-25(22)35-27(36)29(3,39)21-12-14-40-15-13-21/h4,17-21,39H,1,5-16H2,2-3H3,(H2,30,32)(H,37,38)(H,31,33,34)
InChIKeyRPBKAXAMMWTSPO-UHFFFAOYSA-N
MW553.71 g/mol
LogP4.44
Rot. Bonds9

About [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 123342803) has the molecular formula C29H43N7O4 and a molecular weight of 553.71 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
PubChem CID123342803
Molecular FormulaC29H43N7O4
Molecular Weight553.71 g/mol
Exact Mass553.34
IUPAC Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
SMILESC=CC1CCC(Cn2c(C(C)(O)C3CCOCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C29H43N7O4/c1-4-18-8-10-19(11-9-18)16-36-22-24(31-17(2)20-6-5-7-20)33-26(23(30)32-28(37)38)34-25(22)35-27(36)29(3,39)21-12-14-40-15-13-21/h4,17-21,39H,1,5-16H2,2-3H3,(H2,30,32)(H,37,38)(H,31,33,34)
InChIKeyRPBKAXAMMWTSPO-UHFFFAOYSA-N
XLogP4.44
TPSA160.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid (CID 123342803) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid is C=CC1CCC(Cn2c(C(C)(O)C3CCOCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?
The InChIKey is RPBKAXAMMWTSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O4/c1-4-18-8-10-19(11-9-18)16-36-22-24(31-17(2)20-6-5-7-20)33-26(23(30)32-28(37)38)34-25(22)35-27(36)29(3,39)21-12-14-40-15-13-21/h4,17-21,39H,1,5-16H2,2-3H3,(H2,30,32)(H,37,38)(H,31,33,34).
What are the key properties of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 553.71 g/mol, XLogP of 4.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123342803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).