[2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid

C15H13BrIN5O2 — CID 175411613

IUPAC[2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid
SMILESNc1ncnc2c1c(I)cn2CC(NC(=O)O)c1ccccc1Br
InChIInChI=1S/C15H13BrIN5O2/c16-9-4-2-1-3-8(9)11(21-15(23)24)6-22-5-10(17)12-13(18)19-7-20-14(12)22/h1-5,7,11,21H,6H2,(H,23,24)(H2,18,19,20)
InChIKeyYCLINSMRXARWFY-UHFFFAOYSA-N
MW502.11 g/mol
LogP3.39
Rot. Bonds4

About [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid

[2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid (PubChem CID 175411613) has the molecular formula C15H13BrIN5O2 and a molecular weight of 502.11 g/mol. Its IUPAC name is [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid
PubChem CID175411613
Molecular FormulaC15H13BrIN5O2
Molecular Weight502.11 g/mol
Exact Mass500.93
IUPAC Name[2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid
SMILESNc1ncnc2c1c(I)cn2CC(NC(=O)O)c1ccccc1Br
InChIInChI=1S/C15H13BrIN5O2/c16-9-4-2-1-3-8(9)11(21-15(23)24)6-22-5-10(17)12-13(18)19-7-20-14(12)22/h1-5,7,11,21H,6H2,(H,23,24)(H2,18,19,20)
InChIKeyYCLINSMRXARWFY-UHFFFAOYSA-N
XLogP3.39
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.11
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid?
The IUPAC name of [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid (CID 175411613) is [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid.
What is the SMILES notation for [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid?
The canonical SMILES for [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid is Nc1ncnc2c1c(I)cn2CC(NC(=O)O)c1ccccc1Br.
What is the InChIKey of [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid?
The InChIKey is YCLINSMRXARWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrIN5O2/c16-9-4-2-1-3-8(9)11(21-15(23)24)6-22-5-10(17)12-13(18)19-7-20-14(12)22/h1-5,7,11,21H,6H2,(H,23,24)(H2,18,19,20).
What are the key properties of [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid?
[2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid has a molecular weight of 502.11 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid is sourced from PubChem (CID 175411613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).