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

C25H37N7O3 — CID 123305080

IUPAC[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid
SMILESC=CC1CCC(Cn2c(C(C)(C)O)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C25H37N7O3/c1-5-15-9-11-16(12-10-15)13-32-18-20(27-14(2)17-7-6-8-17)29-22(19(26)28-24(33)34)30-21(18)31-23(32)25(3,4)35/h5,14-17,35H,1,6-13H2,2-4H3,(H2,26,28)(H,33,34)(H,27,29,30)
InChIKeyJXWQHKVXTWPMRN-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.03
Rot. Bonds8

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123305080) has the molecular formula C25H37N7O3 and a molecular weight of 483.62 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid
PubChem CID123305080
Molecular FormulaC25H37N7O3
Molecular Weight483.62 g/mol
Exact Mass483.30
IUPAC Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid
SMILESC=CC1CCC(Cn2c(C(C)(C)O)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C25H37N7O3/c1-5-15-9-11-16(12-10-15)13-32-18-20(27-14(2)17-7-6-8-17)29-22(19(26)28-24(33)34)30-21(18)31-23(32)25(3,4)35/h5,14-17,35H,1,6-13H2,2-4H3,(H2,26,28)(H,33,34)(H,27,29,30)
InChIKeyJXWQHKVXTWPMRN-UHFFFAOYSA-N
XLogP4.03
TPSA151.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.03
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-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid (CID 123305080) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid is C=CC1CCC(Cn2c(C(C)(C)O)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-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid?
The InChIKey is JXWQHKVXTWPMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O3/c1-5-15-9-11-16(12-10-15)13-32-18-20(27-14(2)17-7-6-8-17)29-22(19(26)28-24(33)34)30-21(18)31-23(32)25(3,4)35/h5,14-17,35H,1,6-13H2,2-4H3,(H2,26,28)(H,33,34)(H,27,29,30).
What are the key properties of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid?
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 483.62 g/mol, XLogP of 4.03, 8 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-(2-hydroxypropan-2-yl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123305080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).