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

C27H24BrFN6 — CID 59641037

IUPAC4-[5-[(7-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)nc3n2C(Cn2ccc4cccc(Br)c42)CC3)n1
InChIInChI=1S/C27H24BrFN6/c1-2-30-27-31-14-12-22(32-27)26-24(17-6-8-19(29)9-7-17)33-23-11-10-20(35(23)26)16-34-15-13-18-4-3-5-21(28)25(18)34/h3-9,12-15,20H,2,10-11,16H2,1H3,(H,30,31,32)
InChIKeyANSOYPODPVMAAZ-UHFFFAOYSA-N
MW531.43 g/mol
LogP6.48
Rot. Bonds6

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

4-[5-[(7-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (PubChem CID 59641037) has the molecular formula C27H24BrFN6 and a molecular weight of 531.43 g/mol. Its IUPAC name is 4-[5-[(7-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-[5-[(7-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
PubChem CID59641037
Molecular FormulaC27H24BrFN6
Molecular Weight531.43 g/mol
Exact Mass530.12
IUPAC Name4-[5-[(7-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)nc3n2C(Cn2ccc4cccc(Br)c42)CC3)n1
InChIInChI=1S/C27H24BrFN6/c1-2-30-27-31-14-12-22(32-27)26-24(17-6-8-19(29)9-7-17)33-23-11-10-20(35(23)26)16-34-15-13-18-4-3-5-21(28)25(18)34/h3-9,12-15,20H,2,10-11,16H2,1H3,(H,30,31,32)
InChIKeyANSOYPODPVMAAZ-UHFFFAOYSA-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-[5-[(7-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-[5-[(7-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-[5-[(7-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (CID 59641037) is 4-[5-[(7-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-[5-[(7-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-[5-[(7-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)nc3n2C(Cn2ccc4cccc(Br)c42)CC3)n1.
What is the InChIKey of 4-[5-[(7-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 ANSOYPODPVMAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN6/c1-2-30-27-31-14-12-22(32-27)26-24(17-6-8-19(29)9-7-17)33-23-11-10-20(35(23)26)16-34-15-13-18-4-3-5-21(28)25(18)34/h3-9,12-15,20H,2,10-11,16H2,1H3,(H,30,31,32).
What are the key properties of 4-[5-[(7-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
4-[5-[(7-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-[5-[(7-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 59641037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).