[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

C28H27N5O2 — CID 129453428

IUPAC[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESCOc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3cccc(Nc4ncccn4)c3)C2)n1
InChIInChI=1S/C28H27N5O2/c1-35-26-14-3-2-11-23(26)25-13-5-12-24(32-25)21-9-6-17-33(19-21)27(34)20-8-4-10-22(18-20)31-28-29-15-7-16-30-28/h2-5,7-8,10-16,18,21H,6,9,17,19H2,1H3,(H,29,30,31)/t21-/m0/s1
InChIKeyAOONHSBYAXJXBI-NRFANRHFSA-N
MW465.56 g/mol
LogP5.31
Rot. Bonds6

About [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 129453428) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
PubChem CID129453428
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESCOc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3cccc(Nc4ncccn4)c3)C2)n1
InChIInChI=1S/C28H27N5O2/c1-35-26-14-3-2-11-23(26)25-13-5-12-24(32-25)21-9-6-17-33(19-21)27(34)20-8-4-10-22(18-20)31-28-29-15-7-16-30-28/h2-5,7-8,10-16,18,21H,6,9,17,19H2,1H3,(H,29,30,31)/t21-/m0/s1
InChIKeyAOONHSBYAXJXBI-NRFANRHFSA-N
XLogP5.31
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 129454027
[(3R)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone
CID 124992005
[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 132767695
1-[(3R)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 95809810
1-[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809333
2-(2-methoxyphenyl)-6-[(3R)-1-methylpiperidin-3-yl]pyridine
CID 95808900
[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[2-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 129456802
[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808958
N-[3-[6-(1-benzoylpiperidin-3-yl)-2-pyridinyl]phenyl]acetamide
CID 110249286
[(3R)-3-[4-(3-methoxyanilino)-6-methyl-2-pyridinyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 125026598
1-(4-methoxy-3-pyridin-2-ylbenzoyl)piperidine-3-carboxylic acid
CID 120512544
[(3S)-3-[6-(2-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822293

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The IUPAC name of [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 129453428) is [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The canonical SMILES for [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3cccc(Nc4ncccn4)c3)C2)n1.
What is the InChIKey of [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The InChIKey is AOONHSBYAXJXBI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-35-26-14-3-2-11-23(26)25-13-5-12-24(32-25)21-9-6-17-33(19-21)27(34)20-8-4-10-22(18-20)31-28-29-15-7-16-30-28/h2-5,7-8,10-16,18,21H,6,9,17,19H2,1H3,(H,29,30,31)/t21-/m0/s1.
What are the key properties of [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 465.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 129453428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).