tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate

C23H36N6O4 — CID 130333092

IUPACtert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(C(O)NC2CCCCC2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C23H36N6O4/c1-5-29-18-17(27-19(29)20(30)26-15-9-7-6-8-10-15)21(25-14-24-18)32-16-11-12-28(13-16)22(31)33-23(2,3)4/h14-16,20,26,30H,5-13H2,1-4H3/t16-,20?/m0/s1
InChIKeyHFBVSVHZPLVXHN-DJZRFWRSSA-N
MW460.58 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 130333092) has the molecular formula C23H36N6O4 and a molecular weight of 460.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID130333092
Molecular FormulaC23H36N6O4
Molecular Weight460.58 g/mol
Exact Mass460.28
IUPAC Nametert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(C(O)NC2CCCCC2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C23H36N6O4/c1-5-29-18-17(27-19(29)20(30)26-15-9-7-6-8-10-15)21(25-14-24-18)32-16-11-12-28(13-16)22(31)33-23(2,3)4/h14-16,20,26,30H,5-13H2,1-4H3/t16-,20?/m0/s1
InChIKeyHFBVSVHZPLVXHN-DJZRFWRSSA-N
XLogP3.15
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118377594
tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118565178
cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl (3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
CID 90166416
tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
CID 90168720
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90158247
(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 118556965
tert-butyl (3S)-3-(9-methyl-8-pyrazolo[1,5-a]pyrimidin-3-ylpurin-6-yl)oxypyrrolidine-1-carboxylate
CID 90166415
cyclopropyl-[(3S)-3-[9-ethyl-8-[4-(trifluoromethoxy)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166861
tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168815
3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309530

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 130333092) is tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1c(C(O)NC2CCCCC2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is HFBVSVHZPLVXHN-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H36N6O4/c1-5-29-18-17(27-19(29)20(30)26-15-9-7-6-8-10-15)21(25-14-24-18)32-16-11-12-28(13-16)22(31)33-23(2,3)4/h14-16,20,26,30H,5-13H2,1-4H3/t16-,20?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[8-[(cyclohexylamino)-hydroxymethyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 130333092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).