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

C26H22BrFN6 — CID 59641241

IUPAC4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1
InChIInChI=1S/C26H22BrFN6/c1-29-26-30-12-10-21(31-26)25-24(16-2-5-19(28)6-3-16)32-23-9-7-20(34(23)25)15-33-13-11-17-14-18(27)4-8-22(17)33/h2-6,8,10-14,20H,7,9,15H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyKQNDLKPTIHBABF-FQEVSTJZSA-N
MW517.41 g/mol
LogP6.09
Rot. Bonds5

About 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-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-methylpyrimidin-2-amine (PubChem CID 59641241) has the molecular formula C26H22BrFN6 and a molecular weight of 517.41 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-methylpyrimidin-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-methylpyrimidin-2-amine
PubChem CID59641241
Molecular FormulaC26H22BrFN6
Molecular Weight517.41 g/mol
Exact Mass516.11
IUPAC Name4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1
InChIInChI=1S/C26H22BrFN6/c1-29-26-30-12-10-21(31-26)25-24(16-2-5-19(28)6-3-16)32-23-9-7-20(34(23)25)15-33-13-11-17-14-18(27)4-8-22(17)33/h2-6,8,10-14,20H,7,9,15H2,1H3,(H,29,30,31)/t20-/m0/s1
InChIKeyKQNDLKPTIHBABF-FQEVSTJZSA-N
XLogP6.09
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 56.09
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-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-2-amine (CID 59641241) is 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-2-amine is CNc1nccc(-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-methylpyrimidin-2-amine?
The InChIKey is KQNDLKPTIHBABF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22BrFN6/c1-29-26-30-12-10-21(31-26)25-24(16-2-5-19(28)6-3-16)32-23-9-7-20(34(23)25)15-33-13-11-17-14-18(27)4-8-22(17)33/h2-6,8,10-14,20H,7,9,15H2,1H3,(H,29,30,31)/t20-/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-methylpyrimidin-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-methylpyrimidin-2-amine has a molecular weight of 517.41 g/mol, XLogP of 6.09, 5 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-methylpyrimidin-2-amine is sourced from PubChem (CID 59641241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).