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

C31H50N8O2 — CID 123336003

IUPAC[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid
SMILESCCC1CCC(Cn2c(N3CCCCC3CC(C)C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C31H50N8O2/c1-5-21-12-14-22(15-13-21)18-39-25-27(33-20(4)23-9-8-10-23)35-29(26(32)34-31(40)41)36-28(25)37-30(39)38-16-7-6-11-24(38)17-19(2)3/h19-24H,5-18H2,1-4H3,(H2,32,34)(H,40,41)(H,33,35,36)
InChIKeyZIOTZIAPIJFFGY-UHFFFAOYSA-N
MW566.80 g/mol
LogP6.43
Rot. Bonds10

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid (PubChem CID 123336003) has the molecular formula C31H50N8O2 and a molecular weight of 566.80 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid
PubChem CID123336003
Molecular FormulaC31H50N8O2
Molecular Weight566.80 g/mol
Exact Mass566.41
IUPAC Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid
SMILESCCC1CCC(Cn2c(N3CCCCC3CC(C)C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C31H50N8O2/c1-5-21-12-14-22(15-13-21)18-39-25-27(33-20(4)23-9-8-10-23)35-29(26(32)34-31(40)41)36-28(25)37-30(39)38-16-7-6-11-24(38)17-19(2)3/h19-24H,5-18H2,1-4H3,(H2,32,34)(H,40,41)(H,33,35,36)
InChIKeyZIOTZIAPIJFFGY-UHFFFAOYSA-N
XLogP6.43
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid (CID 123336003) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid is CCC1CCC(Cn2c(N3CCCCC3CC(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-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid?
The InChIKey is ZIOTZIAPIJFFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N8O2/c1-5-21-12-14-22(15-13-21)18-39-25-27(33-20(4)23-9-8-10-23)35-29(26(32)34-31(40)41)36-28(25)37-30(39)38-16-7-6-11-24(38)17-19(2)3/h19-24H,5-18H2,1-4H3,(H2,32,34)(H,40,41)(H,33,35,36).
What are the key properties of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid?
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 566.80 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123336003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).