[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate

C25H27ClN8O5S — CID 155381005

IUPAC[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
SMILESCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2C1C(OC(=O)CN)C(OC(=O)CN)C2(C(=O)NC)CC12
InChIInChI=1S/C25H27ClN8O5S/c1-3-30-22-18-23(33-15(32-22)7-5-12-4-6-14(26)40-12)34(11-31-18)19-13-8-25(13,24(37)29-2)21(39-17(36)10-28)20(19)38-16(35)9-27/h4,6,11,13,19-21H,3,8-10,27-28H2,1-2H3,(H,29,37)(H,30,32,33)
InChIKeySAXAUPCNVKVHDQ-UHFFFAOYSA-N
MW587.06 g/mol
LogP0.42
Rot. Bonds8

About [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate

[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate (PubChem CID 155381005) has the molecular formula C25H27ClN8O5S and a molecular weight of 587.06 g/mol. Its IUPAC name is [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
PubChem CID155381005
Molecular FormulaC25H27ClN8O5S
Molecular Weight587.06 g/mol
Exact Mass586.15
IUPAC Name[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
SMILESCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2C1C(OC(=O)CN)C(OC(=O)CN)C2(C(=O)NC)CC12
InChIInChI=1S/C25H27ClN8O5S/c1-3-30-22-18-23(33-15(32-22)7-5-12-4-6-14(26)40-12)34(11-31-18)19-13-8-25(13,24(37)29-2)21(39-17(36)10-28)20(19)38-16(35)9-27/h4,6,11,13,19-21H,3,8-10,27-28H2,1-2H3,(H,29,37)(H,30,32,33)
InChIKeySAXAUPCNVKVHDQ-UHFFFAOYSA-N
XLogP0.42
TPSA189.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.06
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate?
The IUPAC name of [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate (CID 155381005) is [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate.
What is the SMILES notation for [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate?
The canonical SMILES for [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate is CCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2C1C(OC(=O)CN)C(OC(=O)CN)C2(C(=O)NC)CC12.
What is the InChIKey of [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate?
The InChIKey is SAXAUPCNVKVHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O5S/c1-3-30-22-18-23(33-15(32-22)7-5-12-4-6-14(26)40-12)34(11-31-18)19-13-8-25(13,24(37)29-2)21(39-17(36)10-28)20(19)38-16(35)9-27/h4,6,11,13,19-21H,3,8-10,27-28H2,1-2H3,(H,29,37)(H,30,32,33).
What are the key properties of [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate?
[2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate has a molecular weight of 587.06 g/mol, XLogP of 0.42, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate is sourced from PubChem (CID 155381005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).