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

C29H27FN6O — CID 59641293

IUPAC4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(COc2ccnc4ccccc24)CC3)n1
InChIInChI=1S/C29H27FN6O/c1-2-15-32-29-33-16-13-24(34-29)28-27(19-7-9-20(30)10-8-19)35-26-12-11-21(36(26)28)18-37-25-14-17-31-23-6-4-3-5-22(23)25/h3-10,13-14,16-17,21H,2,11-12,15,18H2,1H3,(H,32,33,34)
InChIKeyBFHQGYFYTFPKTK-UHFFFAOYSA-N
MW494.57 g/mol
LogP6.08
Rot. Bonds8

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

4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine (PubChem CID 59641293) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
PubChem CID59641293
Molecular FormulaC29H27FN6O
Molecular Weight494.57 g/mol
Exact Mass494.22
IUPAC Name4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(COc2ccnc4ccccc24)CC3)n1
InChIInChI=1S/C29H27FN6O/c1-2-15-32-29-33-16-13-24(34-29)28-27(19-7-9-20(30)10-8-19)35-26-12-11-21(36(26)28)18-37-25-14-17-31-23-6-4-3-5-22(23)25/h3-10,13-14,16-17,21H,2,11-12,15,18H2,1H3,(H,32,33,34)
InChIKeyBFHQGYFYTFPKTK-UHFFFAOYSA-N
XLogP6.08
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?
The IUPAC name of 4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine (CID 59641293) is 4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine is CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(COc2ccnc4ccccc24)CC3)n1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?
The InChIKey is BFHQGYFYTFPKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-2-15-32-29-33-16-13-24(34-29)28-27(19-7-9-20(30)10-8-19)35-26-12-11-21(36(26)28)18-37-25-14-17-31-23-6-4-3-5-22(23)25/h3-10,13-14,16-17,21H,2,11-12,15,18H2,1H3,(H,32,33,34).
What are the key properties of 4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine?
4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine has a molecular weight of 494.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-5-(quinolin-4-yloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-propylpyrimidin-2-amine is sourced from PubChem (CID 59641293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).