1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

C21H21N7O3 — CID 158939773

IUPAC1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
SMILESCCNc1nc(C#Cc2ncccn2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O
InChIInChI=1S/C21H21N7O3/c1-3-22-19-15-20(27-14(26-19)6-5-13-23-7-4-8-24-13)28(10-25-15)16-12-9-21(12,11(2)29)18(31)17(16)30/h4,7-8,10,12,16-18,30-31H,3,9H2,1-2H3,(H,22,26,27)/t12?,16-,17+,18?,21+/m1/s1
InChIKeyNICGUNXPNWKKBA-DZKDWUSKSA-N
MW419.45 g/mol
LogP0.32
Rot. Bonds4

About 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (PubChem CID 158939773) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
PubChem CID158939773
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
SMILESCCNc1nc(C#Cc2ncccn2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O
InChIInChI=1S/C21H21N7O3/c1-3-22-19-15-20(27-14(26-19)6-5-13-23-7-4-8-24-13)28(10-25-15)16-12-9-21(12,11(2)29)18(31)17(16)30/h4,7-8,10,12,16-18,30-31H,3,9H2,1-2H3,(H,22,26,27)/t12?,16-,17+,18?,21+/m1/s1
InChIKeyNICGUNXPNWKKBA-DZKDWUSKSA-N
XLogP0.32
TPSA138.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone with MolForge

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Related Compounds

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
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
(1R,2R,3S,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123399
(1R,2R,4R)-4-[6-(ethylamino)-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123488
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,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
1-[(1S,3S,4R)-4-[6-(ethylamino)-2-[4-(5-methylthiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 158994538
(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
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?
The IUPAC name of 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (CID 158939773) is 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.
What is the SMILES notation for 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?
The canonical SMILES for 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is CCNc1nc(C#Cc2ncccn2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.
What is the InChIKey of 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?
The InChIKey is NICGUNXPNWKKBA-DZKDWUSKSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-3-22-19-15-20(27-14(26-19)6-5-13-23-7-4-8-24-13)28(10-25-15)16-12-9-21(12,11(2)29)18(31)17(16)30/h4,7-8,10,12,16-18,30-31H,3,9H2,1-2H3,(H,22,26,27)/t12?,16-,17+,18?,21+/m1/s1.
What are the key properties of 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?
1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone has a molecular weight of 419.45 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,4R)-4-[6-(ethylamino)-2-(2-pyrimidin-2-ylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is sourced from PubChem (CID 158939773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).