4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine

C30H35FN6O2 — CID 59640899

IUPAC4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine
SMILESCCOc1ccccc1CN(CCOC)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC)n3)n21
InChIInChI=1S/C30H35FN6O2/c1-4-39-26-8-6-5-7-22(26)19-36(17-18-38-3)20-24-13-14-27-35-28(21-9-11-23(31)12-10-21)29(37(24)27)25-15-16-33-30(32-2)34-25/h5-12,15-16,24H,4,13-14,17-20H2,1-3H3,(H,32,33,34)/t24-/m0/s1
InChIKeySQKHPYSUCPMCLK-DEOSSOPVSA-N
MW530.65 g/mol
LogP5.22
Rot. Bonds12

About 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine

4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine (PubChem CID 59640899) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine
PubChem CID59640899
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC Name4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine
SMILESCCOc1ccccc1CN(CCOC)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC)n3)n21
InChIInChI=1S/C30H35FN6O2/c1-4-39-26-8-6-5-7-22(26)19-36(17-18-38-3)20-24-13-14-27-35-28(21-9-11-23(31)12-10-21)29(37(24)27)25-15-16-33-30(32-2)34-25/h5-12,15-16,24H,4,13-14,17-20H2,1-3H3,(H,32,33,34)/t24-/m0/s1
InChIKeySQKHPYSUCPMCLK-DEOSSOPVSA-N
XLogP5.22
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4-(4-Fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]propane-1,3-diol
CID 9931156
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
2-(4-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9910722
2-Phenoxy-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872388
4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]-2-(2-Methoxyphenoxy)pyrimidine
CID 15872406
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630
N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
CID 162396657
4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-2-(4-methoxy-phenoxy)-pyrimidine
CID 9868139
N-(2-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-phenyl)-acetamide
CID 9869403
2-(2,4-Dimethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9889622
4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methoxy-benzyloxymethyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-pyrimidin-2-ylamine
CID 10225532
2-(4-Ethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 10321190

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine (CID 59640899) is 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine is CCOc1ccccc1CN(CCOC)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC)n3)n21.
What is the InChIKey of 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine?
The InChIKey is SQKHPYSUCPMCLK-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-4-39-26-8-6-5-7-22(26)19-36(17-18-38-3)20-24-13-14-27-35-28(21-9-11-23(31)12-10-21)29(37(24)27)25-15-16-33-30(32-2)34-25/h5-12,15-16,24H,4,13-14,17-20H2,1-3H3,(H,32,33,34)/t24-/m0/s1.
What are the key properties of 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine?
4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine has a molecular weight of 530.65 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 59640899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).