methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate

C22H26ClN5O4 — CID 164764068

IUPACmethyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(n2cnc3c(NCc4ccc(OC)cc4OC)nc(Cl)nc32)C1
InChIInChI=1S/C22H26ClN5O4/c1-30-16-8-7-14(17(10-16)31-2)11-24-19-18-20(27-22(23)26-19)28(12-25-18)15-6-4-5-13(9-15)21(29)32-3/h7-8,10,12-13,15H,4-6,9,11H2,1-3H3,(H,24,26,27)
InChIKeyNRFUHEMKFXAHDZ-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.01
Rot. Bonds7

About methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate

methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate (PubChem CID 164764068) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate
PubChem CID164764068
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Namemethyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(n2cnc3c(NCc4ccc(OC)cc4OC)nc(Cl)nc32)C1
InChIInChI=1S/C22H26ClN5O4/c1-30-16-8-7-14(17(10-16)31-2)11-24-19-18-20(27-22(23)26-19)28(12-25-18)15-6-4-5-13(9-15)21(29)32-3/h7-8,10,12-13,15H,4-6,9,11H2,1-3H3,(H,24,26,27)
InChIKeyNRFUHEMKFXAHDZ-UHFFFAOYSA-N
XLogP4.01
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 44632794
cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
CID 121454947
(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356312
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
5-chloro-2-cyclopropyl-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 67094756
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
2-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]butan-1-ol
CID 46927644
methyl 3-[(2,4-dimethoxyphenyl)methylamino]-5,9-difluoro-7,8-dihydro-6H-cyclopenta[g]quinoxaline-7-carboxylate
CID 167514757
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
(3S,4S,5R)-2-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399431
2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 118425010

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate (CID 164764068) is methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(n2cnc3c(NCc4ccc(OC)cc4OC)nc(Cl)nc32)C1.
What is the InChIKey of methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate?
The InChIKey is NRFUHEMKFXAHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-30-16-8-7-14(17(10-16)31-2)11-24-19-18-20(27-22(23)26-19)28(12-25-18)15-6-4-5-13(9-15)21(29)32-3/h7-8,10,12-13,15H,4-6,9,11H2,1-3H3,(H,24,26,27).
What are the key properties of methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate?
methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate has a molecular weight of 459.93 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 164764068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).