[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

C28H28N4O — CID 45207664

IUPAC[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C28H28N4O/c33-28(24-16-19-8-9-22(24)15-19)32-14-4-7-23(18-32)26-25(20-5-2-1-3-6-20)17-30-27(31-26)21-10-12-29-13-11-21/h1-3,5-6,8-13,17,19,22-24H,4,7,14-16,18H2/t19-,22+,23?,24+/m1/s1
InChIKeyJRHMFFXXNDFRST-WHKDDAHASA-N
MW436.56 g/mol
LogP5.12
Rot. Bonds4

About [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 45207664) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID45207664
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C28H28N4O/c33-28(24-16-19-8-9-22(24)15-19)32-14-4-7-23(18-32)26-25(20-5-2-1-3-6-20)17-30-27(31-26)21-10-12-29-13-11-21/h1-3,5-6,8-13,17,19,22-24H,4,7,14-16,18H2/t19-,22+,23?,24+/m1/s1
InChIKeyJRHMFFXXNDFRST-WHKDDAHASA-N
XLogP5.12
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 42430527
[(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
CID 26343730
1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 51583946
pyridin-4-yl-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590860
1-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 51583286
4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 45208935
2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 45247230
2-methyl-1-[3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 46965163
2-methyl-1-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 51584074
4-[1-(furan-3-ylmethyl)piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 45167284
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
cyclopropyl-[(3R)-3-(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590922

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 45207664) is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2)C1.
What is the InChIKey of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is JRHMFFXXNDFRST-WHKDDAHASA-N. The full InChI is InChI=1S/C28H28N4O/c33-28(24-16-19-8-9-22(24)15-19)32-14-4-7-23(18-32)26-25(20-5-2-1-3-6-20)17-30-27(31-26)21-10-12-29-13-11-21/h1-3,5-6,8-13,17,19,22-24H,4,7,14-16,18H2/t19-,22+,23?,24+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 436.56 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 45207664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).