[amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

C33H47N9O3 — CID 123247898

IUPAC[amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(N3CCN(C(=O)C(C)(C)C)CC3C=C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C33H47N9O3/c1-7-21-12-14-22(15-13-21)18-42-25-27(35-20(3)23-10-9-11-23)37-29(26(34)36-32(44)45)38-28(25)39-31(42)41-17-16-40(19-24(41)8-2)30(43)33(4,5)6/h1,8,20-24H,2,9-19H2,3-6H3,(H2,34,36)(H,44,45)(H,35,37,38)
InChIKeyQKDUXUOJMCKCSH-UHFFFAOYSA-N
MW617.80 g/mol
LogP4.50
Rot. Bonds8

About [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

[amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 123247898) has the molecular formula C33H47N9O3 and a molecular weight of 617.80 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
PubChem CID123247898
Molecular FormulaC33H47N9O3
Molecular Weight617.80 g/mol
Exact Mass617.38
IUPAC Name[amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(N3CCN(C(=O)C(C)(C)C)CC3C=C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C33H47N9O3/c1-7-21-12-14-22(15-13-21)18-42-25-27(35-20(3)23-10-9-11-23)37-29(26(34)36-32(44)45)38-28(25)39-31(42)41-17-16-40(19-24(41)8-2)30(43)33(4,5)6/h1,8,20-24H,2,9-19H2,3-6H3,(H2,34,36)(H,44,45)(H,35,37,38)
InChIKeyQKDUXUOJMCKCSH-UHFFFAOYSA-N
XLogP4.50
TPSA154.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.80
LogP ≤ 54.50
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]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)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (CID 123247898) is [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is C#CC1CCC(Cn2c(N3CCN(C(=O)C(C)(C)C)CC3C=C)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
The InChIKey is QKDUXUOJMCKCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N9O3/c1-7-21-12-14-22(15-13-21)18-42-25-27(35-20(3)23-10-9-11-23)37-29(26(34)36-32(44)45)38-28(25)39-31(42)41-17-16-40(19-24(41)8-2)30(43)33(4,5)6/h1,8,20-24H,2,9-19H2,3-6H3,(H2,34,36)(H,44,45)(H,35,37,38).
What are the key properties of [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
[amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 617.80 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(1-cyclobutylethylamino)-8-[4-(2,2-dimethylpropanoyl)-2-ethenylpiperazin-1-yl]-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123247898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).