5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane

C27H31ClN6O4 — CID 158361808

IUPAC5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane
SMILESC.CCNC(=O)CCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3[C@H]4C[C@@]4(C=O)C(O)[C@@H]3O)c2n1
InChIInChI=1S/C26H27ClN6O4.CH4/c1-2-28-19(35)9-4-3-8-18-31-24(29-12-15-6-5-7-16(27)10-15)20-25(32-18)33(14-30-20)21-17-11-26(17,13-34)23(37)22(21)36;/h5-7,10,13-14,17,21-23,36-37H,2,4,9,11-12H2,1H3,(H,28,35)(H,29,31,32);1H4/t17-,21-,22-,23?,26+;/m1./s1
InChIKeyGTOHDSXDWPCTGB-UZMDVIJWSA-N
MW539.04 g/mol
LogP2.48
Rot. Bonds8

About 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane

5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane (PubChem CID 158361808) has the molecular formula C27H31ClN6O4 and a molecular weight of 539.04 g/mol. Its IUPAC name is 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane.

Molecular Properties

Compound Name5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane
PubChem CID158361808
Molecular FormulaC27H31ClN6O4
Molecular Weight539.04 g/mol
Exact Mass538.21
IUPAC Name5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane
SMILESC.CCNC(=O)CCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3[C@H]4C[C@@]4(C=O)C(O)[C@@H]3O)c2n1
InChIInChI=1S/C26H27ClN6O4.CH4/c1-2-28-19(35)9-4-3-8-18-31-24(29-12-15-6-5-7-16(27)10-15)20-25(32-18)33(14-30-20)21-17-11-26(17,13-34)23(37)22(21)36;/h5-7,10,13-14,17,21-23,36-37H,2,4,9,11-12H2,1H3,(H,28,35)(H,29,31,32);1H4/t17-,21-,22-,23?,26+;/m1./s1
InChIKeyGTOHDSXDWPCTGB-UZMDVIJWSA-N
XLogP2.48
TPSA142.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane with MolForge

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Related Compounds

(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
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
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
methyl 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,4R,5S,6R)-8,8-dimethyl-2-(methylcarbamoyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-2-yl]pent-4-ynoate
CID 44596365
(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,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123427
6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid
CID 147351966
5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 580397
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
1-[(1S,3S,4R)-4-[7-[(3-chlorophenyl)methylamino]-5-[2-(5-methylthiophen-2-yl)ethynyl]imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 164985679
(2R,3S,4R)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 174006318

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane?
The IUPAC name of 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane (CID 158361808) is 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane.
What is the SMILES notation for 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane?
The canonical SMILES for 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane is C.CCNC(=O)CCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3[C@H]4C[C@@]4(C=O)C(O)[C@@H]3O)c2n1.
What is the InChIKey of 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane?
The InChIKey is GTOHDSXDWPCTGB-UZMDVIJWSA-N. The full InChI is InChI=1S/C26H27ClN6O4.CH4/c1-2-28-19(35)9-4-3-8-18-31-24(29-12-15-6-5-7-16(27)10-15)20-25(32-18)33(14-30-20)21-17-11-26(17,13-34)23(37)22(21)36;/h5-7,10,13-14,17,21-23,36-37H,2,4,9,11-12H2,1H3,(H,28,35)(H,29,31,32);1H4/t17-,21-,22-,23?,26+;/m1./s1.
What are the key properties of 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane?
5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane has a molecular weight of 539.04 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane is sourced from PubChem (CID 158361808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).