5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C16H17BrN4O — CID 126551029

IUPAC5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2ccccc2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C16H17BrN4O/c1-3-11-13(17)12-14(19-11)20-16(21-15(12)22-4-2)18-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,18,19,20,21)
InChIKeyFYYAJDLWGGEFBZ-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.43
Rot. Bonds5

About 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 126551029) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID126551029
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2ccccc2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C16H17BrN4O/c1-3-11-13(17)12-14(19-11)20-16(21-15(12)22-4-2)18-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,18,19,20,21)
InChIKeyFYYAJDLWGGEFBZ-UHFFFAOYSA-N
XLogP4.43
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 126551029) is 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2ccccc2)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is FYYAJDLWGGEFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c1-3-11-13(17)12-14(19-11)20-16(21-15(12)22-4-2)18-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 361.24 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethoxy-6-ethyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 126551029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).