tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid

C15H18ClIN4O2 — CID 121293406

IUPACtert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid
SMILESC=CC(Cn1cc(I)c2c(Cl)ncnc21)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H18ClIN4O2/c1-5-9(21(14(22)23)15(2,3)4)6-20-7-10(17)11-12(16)18-8-19-13(11)20/h5,7-9H,1,6H2,2-4H3,(H,22,23)
InChIKeyZLIAJFNMZMFAEO-UHFFFAOYSA-N
MW448.69 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid

tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid (PubChem CID 121293406) has the molecular formula C15H18ClIN4O2 and a molecular weight of 448.69 g/mol. Its IUPAC name is tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid
PubChem CID121293406
Molecular FormulaC15H18ClIN4O2
Molecular Weight448.69 g/mol
Exact Mass448.02
IUPAC Nametert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid
SMILESC=CC(Cn1cc(I)c2c(Cl)ncnc21)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H18ClIN4O2/c1-5-9(21(14(22)23)15(2,3)4)6-20-7-10(17)11-12(16)18-8-19-13(11)20/h5,7-9H,1,6H2,2-4H3,(H,22,23)
InChIKeyZLIAJFNMZMFAEO-UHFFFAOYSA-N
XLogP4.02
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.69
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid (CID 121293406) is tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid is C=CC(Cn1cc(I)c2c(Cl)ncnc21)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid?
The InChIKey is ZLIAJFNMZMFAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClIN4O2/c1-5-9(21(14(22)23)15(2,3)4)6-20-7-10(17)11-12(16)18-8-19-13(11)20/h5,7-9H,1,6H2,2-4H3,(H,22,23).
What are the key properties of tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid?
tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid has a molecular weight of 448.69 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)but-3-en-2-yl]carbamic acid is sourced from PubChem (CID 121293406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).