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

C29H31ClN6O5 — CID 44596365

IUPACmethyl 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
SMILESCNC(=O)[C@]12C[C@H]1[C@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)OC)nc31)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C29H31ClN6O5/c1-28(2)40-23-22(18-13-29(18,24(23)41-28)27(38)31-3)36-15-33-21-25(32-14-16-8-7-9-17(30)12-16)34-19(35-26(21)36)10-5-6-11-20(37)39-4/h7-9,12,15,18,22-24H,6,11,13-14H2,1-4H3,(H,31,38)(H,32,34,35)/t18-,22-,23+,24+,29+/m0/s1
InChIKeyZZQNDJCVFJOLAI-AQBZDKCOSA-N
MW579.06 g/mol
LogP3.22
Rot. Bonds7

About 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

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 (PubChem CID 44596365) has the molecular formula C29H31ClN6O5 and a molecular weight of 579.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID44596365
Molecular FormulaC29H31ClN6O5
Molecular Weight579.06 g/mol
Exact Mass578.20
IUPAC Namemethyl 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
SMILESCNC(=O)[C@]12C[C@H]1[C@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)OC)nc31)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C29H31ClN6O5/c1-28(2)40-23-22(18-13-29(18,24(23)41-28)27(38)31-3)36-15-33-21-25(32-14-16-8-7-9-17(30)12-16)34-19(35-26(21)36)10-5-6-11-20(37)39-4/h7-9,12,15,18,22-24H,6,11,13-14H2,1-4H3,(H,31,38)(H,32,34,35)/t18-,22-,23+,24+,29+/m0/s1
InChIKeyZZQNDJCVFJOLAI-AQBZDKCOSA-N
XLogP3.22
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.06
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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,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
ethyl (1R,2S,4S,5R,6S)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 11202868
(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
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
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
(1R,2S,4S,5R,6S)-5-[5-chloro-7-(cyclobutylmethylamino)imidazo[4,5-b]pyridin-3-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
CID 162735466
(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
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
(1S,2S,4S,5R,6R)-5-[6-[[2-(3-bromophenyl)cyclopropyl]amino]-2-iodopurin-9-yl]-N,8,8-trimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxamide
CID 140761502
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@]12C[C@H]1[C@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)OC)nc31)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is ZZQNDJCVFJOLAI-AQBZDKCOSA-N. The full InChI is InChI=1S/C29H31ClN6O5/c1-28(2)40-23-22(18-13-29(18,24(23)41-28)27(38)31-3)36-15-33-21-25(32-14-16-8-7-9-17(30)12-16)34-19(35-26(21)36)10-5-6-11-20(37)39-4/h7-9,12,15,18,22-24H,6,11,13-14H2,1-4H3,(H,31,38)(H,32,34,35)/t18-,22-,23+,24+,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 579.06 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44596365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).