ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate

C16H21IN4O2 — CID 155042165

IUPACethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N(C)c2ncnc3c2ccn3I)CC1
InChIInChI=1S/C16H21IN4O2/c1-3-23-16(22)11-4-6-12(7-5-11)20(2)14-13-8-9-21(17)15(13)19-10-18-14/h8-12H,3-7H2,1-2H3
InChIKeyLEYSVNRCKOECIT-UHFFFAOYSA-N
MW428.27 g/mol
LogP3.19
Rot. Bonds4

About ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate

ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate (PubChem CID 155042165) has the molecular formula C16H21IN4O2 and a molecular weight of 428.27 g/mol. Its IUPAC name is ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate
PubChem CID155042165
Molecular FormulaC16H21IN4O2
Molecular Weight428.27 g/mol
Exact Mass428.07
IUPAC Nameethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N(C)c2ncnc3c2ccn3I)CC1
InChIInChI=1S/C16H21IN4O2/c1-3-23-16(22)11-4-6-12(7-5-11)20(2)14-13-8-9-21(17)15(13)19-10-18-14/h8-12H,3-7H2,1-2H3
InChIKeyLEYSVNRCKOECIT-UHFFFAOYSA-N
XLogP3.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[methyl(pyridin-2-yl)amino]cyclohexane-1-carboxylate
CID 115149187
ethyl 4-[methyl(pyridin-4-yl)amino]cyclohexane-1-carboxylate
CID 115149189
tert-butyl 3-[methyl-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]azepane-1-carboxylate
CID 123220250
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
CID 66636508
[4-[2-azaspiro[3.5]nonan-7-yl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 167097577
ethyl 1-[5-amino-6-(2,2-dimethylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142069
N-(1,1-dioxothiolan-3-yl)-N,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874973
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
[2-[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl] acetate
CID 171731063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate (CID 155042165) is ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N(C)c2ncnc3c2ccn3I)CC1.
What is the InChIKey of ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate?
The InChIKey is LEYSVNRCKOECIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN4O2/c1-3-23-16(22)11-4-6-12(7-5-11)20(2)14-13-8-9-21(17)15(13)19-10-18-14/h8-12H,3-7H2,1-2H3.
What are the key properties of ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate?
ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate has a molecular weight of 428.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-iodopyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 155042165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).