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

C24H25ClFN5O4 — CID 11202868

IUPACethyl (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
SMILESCCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(F)c4)nc(Cl)nc31)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H25ClFN5O4/c1-4-33-21(32)24-9-14(24)16(17-18(24)35-23(2,3)34-17)31-11-28-15-19(29-22(25)30-20(15)31)27-10-12-6-5-7-13(26)8-12/h5-8,11,14,16-18H,4,9-10H2,1-3H3,(H,27,29,30)/t14-,16-,17+,18+,24+/m1/s1
InChIKeyLZHZLGYHXBOINK-WMNHRYSVSA-N
MW501.95 g/mol
LogP3.88
Rot. Bonds6

About 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

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 (PubChem CID 11202868) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11202868
Molecular FormulaC24H25ClFN5O4
Molecular Weight501.95 g/mol
Exact Mass501.16
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(F)c4)nc(Cl)nc31)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H25ClFN5O4/c1-4-33-21(32)24-9-14(24)16(17-18(24)35-23(2,3)34-17)31-11-28-15-19(29-22(25)30-20(15)31)27-10-12-6-5-7-13(26)8-12/h5-8,11,14,16-18H,4,9-10H2,1-3H3,(H,27,29,30)/t14-,16-,17+,18+,24+/m1/s1
InChIKeyLZHZLGYHXBOINK-WMNHRYSVSA-N
XLogP3.88
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 140567418
(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
(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 146365012
4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
CID 58840827
(3aS,4R,6aR)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N,2,2-trimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxole-4-carboxamide
CID 86601631
2-chloro-9-[(1R,2R,5R,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-6-methylpurine
CID 58680076
2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenylpropanoic acid
CID 162533485
2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
CID 90797631
(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
[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 167153092
(1S,2S,4S,5R,6R)-5-[2-iodo-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 146409688

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(F)c4)nc(Cl)nc31)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is LZHZLGYHXBOINK-WMNHRYSVSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c1-4-33-21(32)24-9-14(24)16(17-18(24)35-23(2,3)34-17)31-11-28-15-19(29-22(25)30-20(15)31)27-10-12-6-5-7-13(26)8-12/h5-8,11,14,16-18H,4,9-10H2,1-3H3,(H,27,29,30)/t14-,16-,17+,18+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 501.95 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11202868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).