(1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C38H37ClN10O4S — CID 53241354

IUPAC(1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(Cc5ccc(-n6sccc6=O)cc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C38H37ClN10O4S/c1-40-37(53)38-18-28(38)32(33(51)34(38)52)48-22-42-31-35(41-19-24-7-6-8-25(39)17-24)43-29(44-36(31)48)10-5-3-2-4-9-26-21-47(46-45-26)20-23-11-13-27(14-12-23)49-30(50)15-16-54-49/h6-8,11-17,21-22,28,32-34,51-52H,2-4,9,18-20H2,1H3,(H,40,53)(H,41,43,44)/t28?,32-,33+,34+,38-/m1/s1
InChIKeyCSBCHZMNVIHATB-CMBIENDPSA-N
MW765.30 g/mol
LogP3.74
Rot. Bonds12

About (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 53241354) has the molecular formula C38H37ClN10O4S and a molecular weight of 765.30 g/mol. Its IUPAC name is (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID53241354
Molecular FormulaC38H37ClN10O4S
Molecular Weight765.30 g/mol
Exact Mass764.24
IUPAC Name(1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(Cc5ccc(-n6sccc6=O)cc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C38H37ClN10O4S/c1-40-37(53)38-18-28(38)32(33(51)34(38)52)48-22-42-31-35(41-19-24-7-6-8-25(39)17-24)43-29(44-36(31)48)10-5-3-2-4-9-26-21-47(46-45-26)20-23-11-13-27(14-12-23)49-30(50)15-16-54-49/h6-8,11-17,21-22,28,32-34,51-52H,2-4,9,18-20H2,1H3,(H,40,53)(H,41,43,44)/t28?,32-,33+,34+,38-/m1/s1
InChIKeyCSBCHZMNVIHATB-CMBIENDPSA-N
XLogP3.74
TPSA177.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.30
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

7-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-2-yl]hept-6-ynoic acid
CID 45483956
(1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483972
methyl 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,4R,5S,6R)-8,8-dimethyl-2-(methylcarbamoyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-2-yl]pent-4-ynoate
CID 44596365
1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 161260225
(1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123427
1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 158069242
5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane
CID 158361808
2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 146025653
(1R,2R,4R)-4-[2-[2-(3-chlorophenyl)ethynyl]-6-[[(2S)-2-phenylcyclopropyl]amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123338
(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 73355960
(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 137455039

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 53241354) is (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(Cc5ccc(-n6sccc6=O)cc5)nn4)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is CSBCHZMNVIHATB-CMBIENDPSA-N. The full InChI is InChI=1S/C38H37ClN10O4S/c1-40-37(53)38-18-28(38)32(33(51)34(38)52)48-22-42-31-35(41-19-24-7-6-8-25(39)17-24)43-29(44-36(31)48)10-5-3-2-4-9-26-21-47(46-45-26)20-23-11-13-27(14-12-23)49-30(50)15-16-54-49/h6-8,11-17,21-22,28,32-34,51-52H,2-4,9,18-20H2,1H3,(H,40,53)(H,41,43,44)/t28?,32-,33+,34+,38-/m1/s1.
What are the key properties of (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 765.30 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 53241354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).