6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine

C23H18BrF3N8O — CID 134518838

IUPAC6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(c1cn(-c2ccccc2F)nn1)n1c(Br)c(-c2ccc(OC(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H18BrF3N8O/c1-2-15(14-10-34(33-32-14)16-6-4-3-5-13(16)25)35-20(24)18(19-21(28)30-11-31-22(19)35)12-7-8-17(29-9-12)36-23(26)27/h3-11,15,23H,2H2,1H3,(H2,28,30,31)
InChIKeyWIKFUIBEAJQVCJ-UHFFFAOYSA-N
MW559.35 g/mol
LogP5.16
Rot. Bonds7

About 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine

6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518838) has the molecular formula C23H18BrF3N8O and a molecular weight of 559.35 g/mol. Its IUPAC name is 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518838
Molecular FormulaC23H18BrF3N8O
Molecular Weight559.35 g/mol
Exact Mass558.07
IUPAC Name6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(c1cn(-c2ccccc2F)nn1)n1c(Br)c(-c2ccc(OC(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C23H18BrF3N8O/c1-2-15(14-10-34(33-32-14)16-6-4-3-5-13(16)25)35-20(24)18(19-21(28)30-11-31-22(19)35)12-7-8-17(29-9-12)36-23(26)27/h3-11,15,23H,2H2,1H3,(H2,28,30,31)
InChIKeyWIKFUIBEAJQVCJ-UHFFFAOYSA-N
XLogP5.16
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.35
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134518838) is 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine is CCC(c1cn(-c2ccccc2F)nn1)n1c(Br)c(-c2ccc(OC(F)F)nc2)c2c(N)ncnc21.
What is the InChIKey of 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WIKFUIBEAJQVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N8O/c1-2-15(14-10-34(33-32-14)16-6-4-3-5-13(16)25)35-20(24)18(19-21(28)30-11-31-22(19)35)12-7-8-17(29-9-12)36-23(26)27/h3-11,15,23H,2H2,1H3,(H2,28,30,31).
What are the key properties of 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine?
6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 559.35 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[6-(difluoromethoxy)-3-pyridinyl]-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).