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

C28H26BrFN6 — CID 59641246

IUPAC4-[5-[(7-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(Cn2ccc4cccc(Br)c42)CC3)n1
InChIInChI=1S/C28H26BrFN6/c1-2-14-31-28-32-15-12-23(33-28)27-25(18-6-8-20(30)9-7-18)34-24-11-10-21(36(24)27)17-35-16-13-19-4-3-5-22(29)26(19)35/h3-9,12-13,15-16,21H,2,10-11,14,17H2,1H3,(H,31,32,33)
InChIKeyFNFMDDGLNPVPIU-UHFFFAOYSA-N
MW545.46 g/mol
LogP6.87
Rot. Bonds7

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

4-[5-[(7-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine (PubChem CID 59641246) has the molecular formula C28H26BrFN6 and a molecular weight of 545.46 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-propylpyrimidin-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-propylpyrimidin-2-amine
PubChem CID59641246
Molecular FormulaC28H26BrFN6
Molecular Weight545.46 g/mol
Exact Mass544.14
IUPAC Name4-[5-[(7-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(Cn2ccc4cccc(Br)c42)CC3)n1
InChIInChI=1S/C28H26BrFN6/c1-2-14-31-28-32-15-12-23(33-28)27-25(18-6-8-20(30)9-7-18)34-24-11-10-21(36(24)27)17-35-16-13-19-4-3-5-22(29)26(19)35/h3-9,12-13,15-16,21H,2,10-11,14,17H2,1H3,(H,31,32,33)
InChIKeyFNFMDDGLNPVPIU-UHFFFAOYSA-N
XLogP6.87
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 56.87
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-propylpyrimidin-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-propylpyrimidin-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-propylpyrimidin-2-amine (CID 59641246) is 4-[5-[(7-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-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-propylpyrimidin-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-propylpyrimidin-2-amine is CCCNc1nccc(-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-propylpyrimidin-2-amine?
The InChIKey is FNFMDDGLNPVPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN6/c1-2-14-31-28-32-15-12-23(33-28)27-25(18-6-8-20(30)9-7-18)34-24-11-10-21(36(24)27)17-35-16-13-19-4-3-5-22(29)26(19)35/h3-9,12-13,15-16,21H,2,10-11,14,17H2,1H3,(H,31,32,33).
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-propylpyrimidin-2-amine?
4-[5-[(7-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine has a molecular weight of 545.46 g/mol, XLogP of 6.87, 7 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-propylpyrimidin-2-amine is sourced from PubChem (CID 59641246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).