(1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide

C21H20N6O3S — CID 154684663

IUPAC(1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide
SMILESCNC(=O)C12CC1[C@H]1[C@@H](n3cnc4c(N)nc(C#Cc5ccc(C)s5)nc43)[C@@]1(O)[C@@H]2O
InChIInChI=1S/C21H20N6O3S/c1-9-3-4-10(31-9)5-6-12-25-16(22)14-17(26-12)27(8-24-14)15-13-11-7-20(11,19(29)23-2)18(28)21(13,15)30/h3-4,8,11,13,15,18,28,30H,7H2,1-2H3,(H,23,29)(H2,22,25,26)/t11?,13-,15+,18+,20?,21+/m0/s1
InChIKeySZSYSFGPOJPCPH-SKATYLECSA-N
MW436.50 g/mol
LogP0.21
Rot. Bonds2

About (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide

(1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide (PubChem CID 154684663) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide
PubChem CID154684663
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name(1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide
SMILESCNC(=O)C12CC1[C@H]1[C@@H](n3cnc4c(N)nc(C#Cc5ccc(C)s5)nc43)[C@@]1(O)[C@@H]2O
InChIInChI=1S/C21H20N6O3S/c1-9-3-4-10(31-9)5-6-12-25-16(22)14-17(26-12)27(8-24-14)15-13-11-7-20(11,19(29)23-2)18(28)21(13,15)30/h3-4,8,11,13,15,18,28,30H,7H2,1-2H3,(H,23,29)(H2,22,25,26)/t11?,13-,15+,18+,20?,21+/m0/s1
InChIKeySZSYSFGPOJPCPH-SKATYLECSA-N
XLogP0.21
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide with MolForge

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Related Compounds

(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[2-[2-(5-methylthiophen-2-yl)ethynyl]-6-(propan-2-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 154694125
(1S,2R,3S,4R)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146426936
(1R,2R,4R)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123435
(1S,4R)-4-[7-(ethylamino)-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 158703948
bis(1-[(1S,3S,4R)-4-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone);1-[(1S,3S,4R)-4-[6-(cyclobutylmethylamino)-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[6-(cyclopropylamino)-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[6-(cyclopropylmethylamino)-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[6-(dimethylamino)-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 158611513
[(1S,4R)-2-(2-aminoacetyl)oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] 2-aminoacetate
CID 155380911
[2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-1-(methylcarbamoyl)-3-bicyclo[3.1.0]hexanyl] (2S)-2-amino-3-methylbutanoate
CID 155381033
ethyl (1S,2R,3S,4R,5S)-4-[2-[2-(5-fluorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
CID 162657269
[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
(2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 166996893
(1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 154827198
(1S,2R,3S,4R,5S)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118730346

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide?
The IUPAC name of (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide (CID 154684663) is (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide.
What is the SMILES notation for (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide?
The canonical SMILES for (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide is CNC(=O)C12CC1[C@H]1[C@@H](n3cnc4c(N)nc(C#Cc5ccc(C)s5)nc43)[C@@]1(O)[C@@H]2O.
What is the InChIKey of (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide?
The InChIKey is SZSYSFGPOJPCPH-SKATYLECSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-9-3-4-10(31-9)5-6-12-25-16(22)14-17(26-12)27(8-24-14)15-13-11-7-20(11,19(29)23-2)18(28)21(13,15)30/h3-4,8,11,13,15,18,28,30H,7H2,1-2H3,(H,23,29)(H2,22,25,26)/t11?,13-,15+,18+,20?,21+/m0/s1.
What are the key properties of (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide?
(1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 0.21, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-7-[6-amino-2-[2-(5-methylthiophen-2-yl)ethynyl]purin-9-yl]-5,6-dihydroxy-N-methyltricyclo[4.1.0.02,4]heptane-4-carboxamide is sourced from PubChem (CID 154684663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).