[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone

C27H27N5O3 — CID 129455816

IUPAC[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Oc2cc(C)nc([C@@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)cc1
InChIInChI=1S/C27H27N5O3/c1-19-15-25(35-23-10-8-22(34-2)9-11-23)30-26(29-19)24-7-4-13-32(24)27(33)21-6-3-5-20(16-21)17-31-14-12-28-18-31/h3,5-6,8-12,14-16,18,24H,4,7,13,17H2,1-2H3/t24-/m0/s1
InChIKeyJOQUHEFQARILJB-DEOSSOPVSA-N
MW469.55 g/mol
LogP4.81
Rot. Bonds7

About [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone

[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 129455816) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID129455816
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Oc2cc(C)nc([C@@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)cc1
InChIInChI=1S/C27H27N5O3/c1-19-15-25(35-23-10-8-22(34-2)9-11-23)30-26(29-19)24-7-4-13-32(24)27(33)21-6-3-5-20(16-21)17-31-14-12-28-18-31/h3,5-6,8-12,14-16,18,24H,4,7,13,17H2,1-2H3/t24-/m0/s1
InChIKeyJOQUHEFQARILJB-DEOSSOPVSA-N
XLogP4.81
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 125003401
[(2R)-2-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 129457642
[(2R)-2-[4-(4-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 124983115
[(2R)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 95843599
cyclopropyl-[(2R)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 95843562
6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 125005305
1-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95843343
2-amino-1-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 95844195
[3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 129457810
[2-(imidazol-1-ylmethyl)phenyl]-[4-(4-methyl-6-phenoxypyrimidin-2-yl)piperidin-1-yl]methanone
CID 129455506
[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 110151694
[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454878

Frequently Asked Questions

What is the IUPAC name of [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone (CID 129455816) is [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone is COc1ccc(Oc2cc(C)nc([C@@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)cc1.
What is the InChIKey of [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is JOQUHEFQARILJB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-19-15-25(35-23-10-8-22(34-2)9-11-23)30-26(29-19)24-7-4-13-32(24)27(33)21-6-3-5-20(16-21)17-31-14-12-28-18-31/h3,5-6,8-12,14-16,18,24H,4,7,13,17H2,1-2H3/t24-/m0/s1.
What are the key properties of [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone?
[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 469.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129455816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).