4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

C36H39FN6O — CID 59641152

IUPAC4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCCCCN(Cc1ccccc1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(OC)cc4)n3)n21
InChIInChI=1S/C36H39FN6O/c1-3-4-22-42(24-27-8-6-5-7-9-27)25-30-16-19-33-41-34(28-12-14-29(37)15-13-28)35(43(30)33)32-20-21-38-36(40-32)39-23-26-10-17-31(44-2)18-11-26/h5-15,17-18,20-21,30H,3-4,16,19,22-25H2,1-2H3,(H,38,39,40)/t30-/m0/s1
InChIKeyKSUUWYPUHRDIFU-PMERELPUSA-N
MW590.75 g/mol
LogP7.56
Rot. Bonds13

About 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 59641152) has the molecular formula C36H39FN6O and a molecular weight of 590.75 g/mol. Its IUPAC name is 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID59641152
Molecular FormulaC36H39FN6O
Molecular Weight590.75 g/mol
Exact Mass590.32
IUPAC Name4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCCCCN(Cc1ccccc1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(OC)cc4)n3)n21
InChIInChI=1S/C36H39FN6O/c1-3-4-22-42(24-27-8-6-5-7-9-27)25-30-16-19-33-41-34(28-12-14-29(37)15-13-28)35(43(30)33)32-20-21-38-36(40-32)39-23-26-10-17-31(44-2)18-11-26/h5-15,17-18,20-21,30H,3-4,16,19,22-25H2,1-2H3,(H,38,39,40)/t30-/m0/s1
InChIKeyKSUUWYPUHRDIFU-PMERELPUSA-N
XLogP7.56
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 59641152) is 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is CCCCN(Cc1ccccc1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(OC)cc4)n3)n21.
What is the InChIKey of 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is KSUUWYPUHRDIFU-PMERELPUSA-N. The full InChI is InChI=1S/C36H39FN6O/c1-3-4-22-42(24-27-8-6-5-7-9-27)25-30-16-19-33-41-34(28-12-14-29(37)15-13-28)35(43(30)33)32-20-21-38-36(40-32)39-23-26-10-17-31(44-2)18-11-26/h5-15,17-18,20-21,30H,3-4,16,19,22-25H2,1-2H3,(H,38,39,40)/t30-/m0/s1.
What are the key properties of 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 590.75 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 59641152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).