(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

C20H19N7O3 — CID 127047950

IUPAC(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C20H19N7O3/c1-10-14-18(26-13(25-10)4-3-11-8-22-5-6-23-11)27(9-24-14)15-12-7-20(12,19(30)21-2)17(29)16(15)28/h5-6,8-9,12,15-17,28-29H,7H2,1-2H3,(H,21,30)/t12-,15-,16+,17+,20+/m1/s1
InChIKeyWWBHAOZZYRETNS-OFXRGJROSA-N
MW405.42 g/mol
LogP-0.65
Rot. Bonds2

About (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 127047950) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
PubChem CID127047950
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C20H19N7O3/c1-10-14-18(26-13(25-10)4-3-11-8-22-5-6-23-11)27(9-24-14)15-12-7-20(12,19(30)21-2)17(29)16(15)28/h5-6,8-9,12,15-17,28-29H,7H2,1-2H3,(H,21,30)/t12-,15-,16+,17+,20+/m1/s1
InChIKeyWWBHAOZZYRETNS-OFXRGJROSA-N
XLogP-0.65
TPSA138.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

(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
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1H-pyrazol-5-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 134482816
(1R,2R,3S,4R)-4-[6-[[(2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-pyridin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123555
(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
2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 146025653
4-[2-[2-(5-ethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 123598549
(1S,2R,3S,4S,5S)-4-[2-amino-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 68763260
(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
(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,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 118707152
(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123399

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (CID 127047950) is (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is WWBHAOZZYRETNS-OFXRGJROSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-10-14-18(26-13(25-10)4-3-11-8-22-5-6-23-11)27(9-24-14)15-12-7-20(12,19(30)21-2)17(29)16(15)28/h5-6,8-9,12,15-17,28-29H,7H2,1-2H3,(H,21,30)/t12-,15-,16+,17+,20+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 405.42 g/mol, XLogP of -0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-methyl-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 127047950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).