(2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide

C25H26N6O4 — CID 154684670

IUPAC(2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide
SMILESCNC(=O)C1(C)[C@H](C)[C@@H](n2cnc3c(NC)nc(C#Cc4cc5ccccc5o4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H26N6O4/c1-13-19(20(32)21(33)25(13,2)24(34)27-4)31-12-28-18-22(26-3)29-17(30-23(18)31)10-9-15-11-14-7-5-6-8-16(14)35-15/h5-8,11-13,19-21,32-33H,1-4H3,(H,27,34)(H,26,29,30)/t13-,19-,20+,21+,25?/m1/s1
InChIKeyXYJZRXMYBDLJQN-RQWXBJIMSA-N
MW474.52 g/mol
LogP1.68
Rot. Bonds3

About (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide

(2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide (PubChem CID 154684670) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide
PubChem CID154684670
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name(2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide
SMILESCNC(=O)C1(C)[C@H](C)[C@@H](n2cnc3c(NC)nc(C#Cc4cc5ccccc5o4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H26N6O4/c1-13-19(20(32)21(33)25(13,2)24(34)27-4)31-12-28-18-22(26-3)29-17(30-23(18)31)10-9-15-11-14-7-5-6-8-16(14)35-15/h5-8,11-13,19-21,32-33H,1-4H3,(H,27,34)(H,26,29,30)/t13-,19-,20+,21+,25?/m1/s1
InChIKeyXYJZRXMYBDLJQN-RQWXBJIMSA-N
XLogP1.68
TPSA138.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide with MolForge

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Related Compounds

(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
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
1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(5-methylfuran-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone);1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(3-methylimidazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone
CID 160818617
(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
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 134482736
(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
(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,2S,3R,4S,5R)-5-[6-(cyclobutylamino)-2-[2-(furan-2-yl)ethynyl]purin-9-yl]-3,4-dihydroxy-N-methylbicyclo[4.1.0]heptane-2-carboxamide
CID 134482755
(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
1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 165071690
(2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146426957
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide (CID 154684670) is (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide is CNC(=O)C1(C)[C@H](C)[C@@H](n2cnc3c(NC)nc(C#Cc4cc5ccccc5o4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide?
The InChIKey is XYJZRXMYBDLJQN-RQWXBJIMSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-13-19(20(32)21(33)25(13,2)24(34)27-4)31-12-28-18-22(26-3)29-17(30-23(18)31)10-9-15-11-14-7-5-6-8-16(14)35-15/h5-8,11-13,19-21,32-33H,1-4H3,(H,27,34)(H,26,29,30)/t13-,19-,20+,21+,25?/m1/s1.
What are the key properties of (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide?
(2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-[2-[2-(1-benzofuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N,1,5-trimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 154684670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).