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

C26H39N7O3 — CID 123199377

IUPAC[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid
SMILESC=CC1CCC(Cn2c(C(O)C(C)C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C26H39N7O3/c1-5-16-9-11-17(12-10-16)13-33-19-22(28-15(4)18-7-6-8-18)30-24(21(27)29-26(35)36)31-23(19)32-25(33)20(34)14(2)3/h5,14-18,20,34H,1,6-13H2,2-4H3,(H2,27,29)(H,35,36)(H,28,30,31)
InChIKeyHBFXSNYDIFOOAX-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.49
Rot. Bonds9

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123199377) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid
PubChem CID123199377
Molecular FormulaC26H39N7O3
Molecular Weight497.64 g/mol
Exact Mass497.31
IUPAC Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid
SMILESC=CC1CCC(Cn2c(C(O)C(C)C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C26H39N7O3/c1-5-16-9-11-17(12-10-16)13-33-19-22(28-15(4)18-7-6-8-18)30-24(21(27)29-26(35)36)31-23(19)32-25(33)20(34)14(2)3/h5,14-18,20,34H,1,6-13H2,2-4H3,(H2,27,29)(H,35,36)(H,28,30,31)
InChIKeyHBFXSNYDIFOOAX-UHFFFAOYSA-N
XLogP4.49
TPSA151.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid (CID 123199377) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid is C=CC1CCC(Cn2c(C(O)C(C)C)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-2-methylpropyl)purin-2-yl]methylidene]carbamic acid?
The InChIKey is HBFXSNYDIFOOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-5-16-9-11-17(12-10-16)13-33-19-22(28-15(4)18-7-6-8-18)30-24(21(27)29-26(35)36)31-23(19)32-25(33)20(34)14(2)3/h5,14-18,20,34H,1,6-13H2,2-4H3,(H2,27,29)(H,35,36)(H,28,30,31).
What are the key properties of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid?
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 497.64 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-hydroxy-2-methylpropyl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123199377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).