2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone

C29H25N3O3 — CID 147397597

IUPAC2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone
SMILESCc1ccc(CC(=O)c2ccc(CC(=O)C3CO3)cc2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H25N3O3/c1-19-4-5-21(15-26(33)22-8-6-20(7-9-22)14-27(34)28-18-35-28)13-24(19)16-29-31-12-10-25(32-29)23-3-2-11-30-17-23/h2-13,17,28H,14-16,18H2,1H3
InChIKeyDOCFTACXOBPOQN-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.37
Rot. Bonds9

About 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone

2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone (PubChem CID 147397597) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone
PubChem CID147397597
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone
SMILESCc1ccc(CC(=O)c2ccc(CC(=O)C3CO3)cc2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H25N3O3/c1-19-4-5-21(15-26(33)22-8-6-20(7-9-22)14-27(34)28-18-35-28)13-24(19)16-29-31-12-10-25(32-29)23-3-2-11-30-17-23/h2-13,17,28H,14-16,18H2,1H3
InChIKeyDOCFTACXOBPOQN-UHFFFAOYSA-N
XLogP4.37
TPSA85.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one
CID 149049477
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 157193040
5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile
CID 159281480
3-chloro-4-methyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione
CID 162093101
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
CID 59154234
1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 152860576
2-[4-methyl-3-[[4-[5-(5-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 158655084
2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine
CID 58408362
1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
CID 160817387
2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone
CID 163422637
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 59154230
[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 157474146

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone?
The IUPAC name of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone (CID 147397597) is 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone.
What is the SMILES notation for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone?
The canonical SMILES for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone is Cc1ccc(CC(=O)c2ccc(CC(=O)C3CO3)cc2)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone?
The InChIKey is DOCFTACXOBPOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-19-4-5-21(15-26(33)22-8-6-20(7-9-22)14-27(34)28-18-35-28)13-24(19)16-29-31-12-10-25(32-29)23-3-2-11-30-17-23/h2-13,17,28H,14-16,18H2,1H3.
What are the key properties of 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone?
2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone has a molecular weight of 463.54 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone is sourced from PubChem (CID 147397597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).