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

C28H26BrFN6 — CID 59641153

IUPAC4-[5-[(6-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(Cn2ccc4ccc(Br)cc42)CC3)n1
InChIInChI=1S/C28H26BrFN6/c1-2-13-31-28-32-14-11-23(33-28)27-26(19-4-7-21(30)8-5-19)34-25-10-9-22(36(25)27)17-35-15-12-18-3-6-20(29)16-24(18)35/h3-8,11-12,14-16,22H,2,9-10,13,17H2,1H3,(H,31,32,33)
InChIKeyAAJNRICNJMEJSJ-UHFFFAOYSA-N
MW545.46 g/mol
LogP6.87
Rot. Bonds7

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

4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine (PubChem CID 59641153) has the molecular formula C28H26BrFN6 and a molecular weight of 545.46 g/mol. Its IUPAC name is 4-[5-[(6-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-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
PubChem CID59641153
Molecular FormulaC28H26BrFN6
Molecular Weight545.46 g/mol
Exact Mass544.14
IUPAC Name4-[5-[(6-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(Cn2ccc4ccc(Br)cc42)CC3)n1
InChIInChI=1S/C28H26BrFN6/c1-2-13-31-28-32-14-11-23(33-28)27-26(19-4-7-21(30)8-5-19)34-25-10-9-22(36(25)27)17-35-15-12-18-3-6-20(29)16-24(18)35/h3-8,11-12,14-16,22H,2,9-10,13,17H2,1H3,(H,31,32,33)
InChIKeyAAJNRICNJMEJSJ-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-[(6-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-[(6-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-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine (CID 59641153) is 4-[5-[(6-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-[(6-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-[(6-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(Cn2ccc4ccc(Br)cc42)CC3)n1.
What is the InChIKey of 4-[5-[(6-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 AAJNRICNJMEJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN6/c1-2-13-31-28-32-14-11-23(33-28)27-26(19-4-7-21(30)8-5-19)34-25-10-9-22(36(25)27)17-35-15-12-18-3-6-20(29)16-24(18)35/h3-8,11-12,14-16,22H,2,9-10,13,17H2,1H3,(H,31,32,33).
What are the key properties of 4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?
4-[5-[(6-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-[(6-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 59641153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).