4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine

C27H24BrFN6 — CID 59641048

IUPAC4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1
InChIInChI=1S/C27H24BrFN6/c1-2-30-27-31-13-11-22(32-27)26-25(17-3-6-20(29)7-4-17)33-24-10-8-21(35(24)26)16-34-14-12-18-15-19(28)5-9-23(18)34/h3-7,9,11-15,21H,2,8,10,16H2,1H3,(H,30,31,32)/t21-/m0/s1
InChIKeyVJOXSQGBJIYTOG-NRFANRHFSA-N
MW531.43 g/mol
LogP6.48
Rot. Bonds6

About 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine

4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (PubChem CID 59641048) has the molecular formula C27H24BrFN6 and a molecular weight of 531.43 g/mol. Its IUPAC name is 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
PubChem CID59641048
Molecular FormulaC27H24BrFN6
Molecular Weight531.43 g/mol
Exact Mass530.12
IUPAC Name4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1
InChIInChI=1S/C27H24BrFN6/c1-2-30-27-31-13-11-22(32-27)26-25(17-3-6-20(29)7-4-17)33-24-10-8-21(35(24)26)16-34-14-12-18-15-19(28)5-9-23(18)34/h3-7,9,11-15,21H,2,8,10,16H2,1H3,(H,30,31,32)/t21-/m0/s1
InChIKeyVJOXSQGBJIYTOG-NRFANRHFSA-N
XLogP6.48
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (CID 59641048) is 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine is CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1.
What is the InChIKey of 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The InChIKey is VJOXSQGBJIYTOG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24BrFN6/c1-2-30-27-31-13-11-22(32-27)26-25(17-3-6-20(29)7-4-17)33-24-10-8-21(35(24)26)16-34-14-12-18-15-19(28)5-9-23(18)34/h3-7,9,11-15,21H,2,8,10,16H2,1H3,(H,30,31,32)/t21-/m0/s1.
What are the key properties of 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine has a molecular weight of 531.43 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 59641048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).