ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate

C16H25N7O4 — CID 66743097

IUPACethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N)nc(NCCNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C16H25N7O4/c1-5-26-10(24)8-23-9-20-11-12(17)21-14(22-13(11)23)18-6-7-19-15(25)27-16(2,3)4/h9H,5-8H2,1-4H3,(H,19,25)(H3,17,18,21,22)
InChIKeyWDRQVRRMNQQQER-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.91
Rot. Bonds7

About ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate

ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate (PubChem CID 66743097) has the molecular formula C16H25N7O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate
PubChem CID66743097
Molecular FormulaC16H25N7O4
Molecular Weight379.42 g/mol
Exact Mass379.20
IUPAC Nameethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N)nc(NCCNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C16H25N7O4/c1-5-26-10(24)8-23-9-20-11-12(17)21-14(22-13(11)23)18-6-7-19-15(25)27-16(2,3)4/h9H,5-8H2,1-4H3,(H,19,25)(H3,17,18,21,22)
InChIKeyWDRQVRRMNQQQER-UHFFFAOYSA-N
XLogP0.91
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-N-(aminomethyl)-7H-purine-2,6-diamine;tert-butyl N-[[(6-amino-7H-purin-2-yl)amino]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;ethyl 2-[6-amino-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]purin-9-yl]acetate;ethyl 2-[6-(methylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]purin-9-yl]acetate;methanediamine;2-methyl-7H-purin-6-amine
CID 160565317
2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
CID 178038466
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate
CID 167063820
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 135535750
ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate
CID 56595891
methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
CID 160871672
2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 11249009
ethyl 2-[[2-[6-[3-aminopropyl(methyl)amino]-2-(methylamino)purin-9-yl]acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
CID 66684375
tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
CID 114518281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate (CID 66743097) is ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(N)nc(NCCNC(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate?
The InChIKey is WDRQVRRMNQQQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O4/c1-5-26-10(24)8-23-9-20-11-12(17)21-14(22-13(11)23)18-6-7-19-15(25)27-16(2,3)4/h9H,5-8H2,1-4H3,(H,19,25)(H3,17,18,21,22).
What are the key properties of ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate?
ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate has a molecular weight of 379.42 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate is sourced from PubChem (CID 66743097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).