(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

C24H26N6O4 — CID 134482755

IUPAC(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
SMILESCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(NC4CCC4)nc(C#Cc4ccco4)nc32)C2C[C@H]21
InChIInChI=1S/C24H26N6O4/c1-25-24(33)17-14-10-15(14)19(21(32)20(17)31)30-11-26-18-22(27-12-4-2-5-12)28-16(29-23(18)30)8-7-13-6-3-9-34-13/h3,6,9,11-12,14-15,17,19-21,31-32H,2,4-5,10H2,1H3,(H,25,33)(H,27,28,29)/t14-,15?,17+,19-,20-,21+/m1/s1
InChIKeyVAPBOYIYXGBPRU-FTKXOCLWSA-N
MW462.51 g/mol
LogP1.06
Rot. Bonds4

About (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

(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 (PubChem CID 134482755) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134482755
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name(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
SMILESCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(NC4CCC4)nc(C#Cc4ccco4)nc32)C2C[C@H]21
InChIInChI=1S/C24H26N6O4/c1-25-24(33)17-14-10-15(14)19(21(32)20(17)31)30-11-26-18-22(27-12-4-2-5-12)28-16(29-23(18)30)8-7-13-6-3-9-34-13/h3,6,9,11-12,14-15,17,19-21,31-32H,2,4-5,10H2,1H3,(H,25,33)(H,27,28,29)/t14-,15?,17+,19-,20-,21+/m1/s1
InChIKeyVAPBOYIYXGBPRU-FTKXOCLWSA-N
XLogP1.06
TPSA138.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70684947
(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
(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
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,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-[6-(cyclobutylamino)-2-methylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 123818272
(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
(2S,3S,4R,5R)-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 44598835
(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
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[2-(4-methoxyphenyl)ethynyl]-6-(methylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 45482874
(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-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone
CID 164813664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(NC4CCC4)nc(C#Cc4ccco4)nc32)C2C[C@H]21.
What is the InChIKey of (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?
The InChIKey is VAPBOYIYXGBPRU-FTKXOCLWSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-25-24(33)17-14-10-15(14)19(21(32)20(17)31)30-11-26-18-22(27-12-4-2-5-12)28-16(29-23(18)30)8-7-13-6-3-9-34-13/h3,6,9,11-12,14-15,17,19-21,31-32H,2,4-5,10H2,1H3,(H,25,33)(H,27,28,29)/t14-,15?,17+,19-,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.51 g/mol, XLogP of 1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134482755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).