tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate

C11H11ClIN3O2 — CID 57416864

IUPACtert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C11H11ClIN3O2/c1-11(2,3)18-10(17)16-4-6(13)7-8(12)14-5-15-9(7)16/h4-5H,1-3H3
InChIKeyAGIMUTXQXSASMW-UHFFFAOYSA-N
MW379.59 g/mol
LogP3.47
Rot. Bonds

About tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate

tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 57416864) has the molecular formula C11H11ClIN3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID57416864
Molecular FormulaC11H11ClIN3O2
Molecular Weight379.59 g/mol
Exact Mass378.96
IUPAC Nametert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C11H11ClIN3O2/c1-11(2,3)18-10(17)16-4-6(13)7-8(12)14-5-15-9(7)16/h4-5H,1-3H3
InChIKeyAGIMUTXQXSASMW-UHFFFAOYSA-N
XLogP3.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 133054973
tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
CID 87694706
4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine
CID 19597426
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
(2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol
CID 101167340
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 90311851
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
(2S)-2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butan-1-ol
CID 89097734
tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 137197215
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 57416864) is tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)n1cc(I)c2c(Cl)ncnc21.
What is the InChIKey of tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is AGIMUTXQXSASMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClIN3O2/c1-11(2,3)18-10(17)16-4-6(13)7-8(12)14-5-15-9(7)16/h4-5H,1-3H3.
What are the key properties of tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 379.59 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 57416864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).