(1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C20H20ClN9O3 — CID 118123427

IUPAC(1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(N=[N+]=[N-])nc31)C(O)[C@@H]2O
InChIInChI=1S/C20H20ClN9O3/c1-23-18(33)20-6-11(20)13(14(31)15(20)32)30-8-25-12-16(26-19(28-29-22)27-17(12)30)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,31-32H,6-7H2,1H3,(H,23,33)(H,24,26,27)/t11?,13-,14?,15+,20-/m1/s1
InChIKeyITEAZQCBBBPLEJ-DVYKRLHYSA-N
MW469.89 g/mol
LogP2.06
Rot. Bonds6

About (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 118123427) has the molecular formula C20H20ClN9O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID118123427
Molecular FormulaC20H20ClN9O3
Molecular Weight469.89 g/mol
Exact Mass469.14
IUPAC Name(1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(N=[N+]=[N-])nc31)C(O)[C@@H]2O
InChIInChI=1S/C20H20ClN9O3/c1-23-18(33)20-6-11(20)13(14(31)15(20)32)30-8-25-12-16(26-19(28-29-22)27-17(12)30)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,31-32H,6-7H2,1H3,(H,23,33)(H,24,26,27)/t11?,13-,14?,15+,20-/m1/s1
InChIKeyITEAZQCBBBPLEJ-DVYKRLHYSA-N
XLogP2.06
TPSA173.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

7-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-2-yl]hept-6-ynoic acid
CID 45483956
(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 73355960
(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
(1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483972
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
(1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 167153239
(1S,2R,3S,5S)-4-[2-(5-chloro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170317328
(1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 53241354
(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170795482

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 118123427) is (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(N=[N+]=[N-])nc31)C(O)[C@@H]2O.
What is the InChIKey of (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is ITEAZQCBBBPLEJ-DVYKRLHYSA-N. The full InChI is InChI=1S/C20H20ClN9O3/c1-23-18(33)20-6-11(20)13(14(31)15(20)32)30-8-25-12-16(26-19(28-29-22)27-17(12)30)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,31-32H,6-7H2,1H3,(H,23,33)(H,24,26,27)/t11?,13-,14?,15+,20-/m1/s1.
What are the key properties of (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 469.89 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 118123427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).