(4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide

C19H19N7O4 — CID 154694092

IUPAC(4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide
SMILESCNC(=O)C1(C)C[C@@H](n2cnc3c(NC)nc(C#Cc4ncco4)nc32)C(O)=C1O
InChIInChI=1S/C19H19N7O4/c1-19(18(29)21-3)8-10(14(27)15(19)28)26-9-23-13-16(20-2)24-11(25-17(13)26)4-5-12-22-6-7-30-12/h6-7,9-10,27-28H,8H2,1-3H3,(H,21,29)(H,20,24,25)/t10-,19?/m1/s1
InChIKeyQYZBXAGFQUAZSZ-VTZGEWFSSA-N
MW409.41 g/mol
LogP1.28
Rot. Bonds3

About (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide

(4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide (PubChem CID 154694092) has the molecular formula C19H19N7O4 and a molecular weight of 409.41 g/mol. Its IUPAC name is (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound Name(4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide
PubChem CID154694092
Molecular FormulaC19H19N7O4
Molecular Weight409.41 g/mol
Exact Mass409.15
IUPAC Name(4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide
SMILESCNC(=O)C1(C)C[C@@H](n2cnc3c(NC)nc(C#Cc4ncco4)nc32)C(O)=C1O
InChIInChI=1S/C19H19N7O4/c1-19(18(29)21-3)8-10(14(27)15(19)28)26-9-23-13-16(20-2)24-11(25-17(13)26)4-5-12-22-6-7-30-12/h6-7,9-10,27-28H,8H2,1-3H3,(H,21,29)(H,20,24,25)/t10-,19?/m1/s1
InChIKeyQYZBXAGFQUAZSZ-VTZGEWFSSA-N
XLogP1.28
TPSA151.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
(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,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
(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)-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
(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
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
1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone
CID 164813664
[(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
(2S,3S,4R,5R)-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 44598835
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;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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone
CID 164956343

Frequently Asked Questions

What is the IUPAC name of (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide?
The IUPAC name of (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide (CID 154694092) is (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide.
What is the SMILES notation for (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide?
The canonical SMILES for (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide is CNC(=O)C1(C)C[C@@H](n2cnc3c(NC)nc(C#Cc4ncco4)nc32)C(O)=C1O.
What is the InChIKey of (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide?
The InChIKey is QYZBXAGFQUAZSZ-VTZGEWFSSA-N. The full InChI is InChI=1S/C19H19N7O4/c1-19(18(29)21-3)8-10(14(27)15(19)28)26-9-23-13-16(20-2)24-11(25-17(13)26)4-5-12-22-6-7-30-12/h6-7,9-10,27-28H,8H2,1-3H3,(H,21,29)(H,20,24,25)/t10-,19?/m1/s1.
What are the key properties of (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide?
(4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide has a molecular weight of 409.41 g/mol, XLogP of 1.28, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,3-dihydroxy-N,1-dimethyl-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]cyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 154694092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).