4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol

C22H22ClF3N6O3S — CID 155380919

IUPAC4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol
SMILESCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1nc(C(F)(F)F)n2C1C(O)C(O)C2(C(O)NC)CC12
InChIInChI=1S/C22H22ClF3N6O3S/c1-3-28-17-13-18(30-12(29-17)7-5-9-4-6-11(23)36-9)32(19(31-13)22(24,25)26)14-10-8-21(10,20(35)27-2)16(34)15(14)33/h4,6,10,14-16,20,27,33-35H,3,8H2,1-2H3,(H,28,29,30)
InChIKeyGPMQADPKSGQTSK-UHFFFAOYSA-N
MW542.97 g/mol
LogP2.21
Rot. Bonds5

About 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol

4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 155380919) has the molecular formula C22H22ClF3N6O3S and a molecular weight of 542.97 g/mol. Its IUPAC name is 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID155380919
Molecular FormulaC22H22ClF3N6O3S
Molecular Weight542.97 g/mol
Exact Mass542.11
IUPAC Name4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol
SMILESCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1nc(C(F)(F)F)n2C1C(O)C(O)C2(C(O)NC)CC12
InChIInChI=1S/C22H22ClF3N6O3S/c1-3-28-17-13-18(30-12(29-17)7-5-9-4-6-11(23)36-9)32(19(31-13)22(24,25)26)14-10-8-21(10,20(35)27-2)16(34)15(14)33/h4,6,10,14-16,20,27,33-35H,3,8H2,1-2H3,(H,28,29,30)
InChIKeyGPMQADPKSGQTSK-UHFFFAOYSA-N
XLogP2.21
TPSA128.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.97
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol (CID 155380919) is 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol is CCNc1nc(C#Cc2ccc(Cl)s2)nc2c1nc(C(F)(F)F)n2C1C(O)C(O)C2(C(O)NC)CC12.
What is the InChIKey of 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is GPMQADPKSGQTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O3S/c1-3-28-17-13-18(30-12(29-17)7-5-9-4-6-11(23)36-9)32(19(31-13)22(24,25)26)14-10-8-21(10,20(35)27-2)16(34)15(14)33/h4,6,10,14-16,20,27,33-35H,3,8H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol?
4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 542.97 g/mol, XLogP of 2.21, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)-8-(trifluoromethyl)purin-9-yl]-1-[hydroxy(methylamino)methyl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 155380919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).