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

C29H28BrFN6 — CID 71137546

IUPAC4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine
SMILESCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(Cn2ccc4cc(Br)ccc42)CC3)n1
InChIInChI=1S/C29H28BrFN6/c1-2-3-14-32-29-33-15-12-24(34-29)28-27(19-4-7-22(31)8-5-19)35-26-11-9-23(37(26)28)18-36-16-13-20-17-21(30)6-10-25(20)36/h4-8,10,12-13,15-17,23H,2-3,9,11,14,18H2,1H3,(H,32,33,34)
InChIKeyDZEYSPMMJWKXLR-UHFFFAOYSA-N
MW559.49 g/mol
LogP7.26
Rot. Bonds8

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

4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine (PubChem CID 71137546) has the molecular formula C29H28BrFN6 and a molecular weight of 559.49 g/mol. Its IUPAC name is 4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine
PubChem CID71137546
Molecular FormulaC29H28BrFN6
Molecular Weight559.49 g/mol
Exact Mass558.15
IUPAC Name4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine
SMILESCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(Cn2ccc4cc(Br)ccc42)CC3)n1
InChIInChI=1S/C29H28BrFN6/c1-2-3-14-32-29-33-15-12-24(34-29)28-27(19-4-7-22(31)8-5-19)35-26-11-9-23(37(26)28)18-36-16-13-20-17-21(30)6-10-25(20)36/h4-8,10,12-13,15-17,23H,2-3,9,11,14,18H2,1H3,(H,32,33,34)
InChIKeyDZEYSPMMJWKXLR-UHFFFAOYSA-N
XLogP7.26
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine?
The IUPAC name of 4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine (CID 71137546) is 4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine.
What is the SMILES notation for 4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine?
The canonical SMILES for 4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine is CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(Cn2ccc4cc(Br)ccc42)CC3)n1.
What is the InChIKey of 4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine?
The InChIKey is DZEYSPMMJWKXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN6/c1-2-3-14-32-29-33-15-12-24(34-29)28-27(19-4-7-22(31)8-5-19)35-26-11-9-23(37(26)28)18-36-16-13-20-17-21(30)6-10-25(20)36/h4-8,10,12-13,15-17,23H,2-3,9,11,14,18H2,1H3,(H,32,33,34).
What are the key properties of 4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine?
4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine has a molecular weight of 559.49 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-butylpyrimidin-2-amine is sourced from PubChem (CID 71137546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).