1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

C82H75N17O5 — CID 160627288

IUPAC1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C)c(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C31H33N5O.C26H22N6O2.C25H20N6O2/c1-23-5-6-25(18-28(23)20-31-33-13-11-29(34-31)27-4-3-12-32-21-27)19-30(37)26-9-7-24(8-10-26)22-36-16-14-35(2)15-17-36;1-16-5-6-18(12-24(33)21-10-17(2)23(31-32-27)14-25(21)34)11-20(16)13-26-29-9-7-22(30-26)19-4-3-8-28-15-19;1-16-4-5-17(12-23(32)21-7-6-20(30-31-26)14-24(21)33)11-19(16)13-25-28-10-8-22(29-25)18-3-2-9-27-15-18/h3-13,18,21H,14-17,19-20,22H2,1-2H3;3-11,14-15,34H,12-13H2,1-2H3;2-11,14-15,33H,12-13H2,1H3
InChIKeyRHLWWWNNFAVSKB-UHFFFAOYSA-N
MW1378.62 g/mol
LogP15.94
Rot. Bonds22

About 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (PubChem CID 160627288) has the molecular formula C82H75N17O5 and a molecular weight of 1378.62 g/mol. Its IUPAC name is 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
PubChem CID160627288
Molecular FormulaC82H75N17O5
Molecular Weight1378.62 g/mol
Exact Mass1377.61
IUPAC Name1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C)c(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C31H33N5O.C26H22N6O2.C25H20N6O2/c1-23-5-6-25(18-28(23)20-31-33-13-11-29(34-31)27-4-3-12-32-21-27)19-30(37)26-9-7-24(8-10-26)22-36-16-14-35(2)15-17-36;1-16-5-6-18(12-24(33)21-10-17(2)23(31-32-27)14-25(21)34)11-20(16)13-26-29-9-7-22(30-26)19-4-3-8-28-15-19;1-16-4-5-17(12-23(32)21-7-6-20(30-31-26)14-24(21)33)11-19(16)13-25-28-10-8-22(29-25)18-3-2-9-27-15-18/h3-13,18,21H,14-17,19-20,22H2,1-2H3;3-11,14-15,34H,12-13H2,1-2H3;2-11,14-15,33H,12-13H2,1H3
InChIKeyRHLWWWNNFAVSKB-UHFFFAOYSA-N
XLogP15.94
TPSA311.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.62
LogP ≤ 515.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone with MolForge

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Related Compounds

methane;2-methyl-4-[6-(2-phenylbutyl)pyrazin-2-yl]phenol;2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159523680
Methyl 3-[4-(2,6-dihydroxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(1-hydroxy-9,10-dioxo-8a,10a-dihydroanthracen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(2-hydroxyphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
CID 157695578
3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]-N-methylbenzamide;methyl 3-[4-(1-hydroxy-9,10-dioxo-8a,10a-dihydroanthracen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(1-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(3-hydroxynaphthalen-2-yl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzoate;methyl 3-[4-(2-hydroxyphenyl)-6-(5-hydroxyquinolin-6-yl)-1,3,5-triazin-2-yl]benzoate
CID 159716672
N-ethanimidoyl-2-hydroxy-5-pyridin-2-ylbenzamide;N-ethanimidoyl-2-hydroxy-5-pyridin-3-ylbenzamide;N-ethanimidoyl-2-hydroxy-5-pyridin-4-ylbenzamide;N-ethanimidoyl-2-hydroxy-5-pyrimidin-4-ylbenzamide
CID 163845855
3,4-Difluoro-5-(1-methylpyrazol-4-yl)-2-propan-2-ylphenol;3,4-difluoro-2-propan-2-yl-5-pyrimidin-5-ylphenol;1-(1-fluoro-7-hydroxy-6-propan-2-ylnaphthalen-2-yl)propan-1-one;1-(3-fluoro-7-hydroxy-6-propan-2-ylnaphthalen-2-yl)propan-1-one;3-fluoro-2-propan-2-yl-5-pyrimidin-5-ylphenol;4-fluoro-2-propan-2-yl-5-pyrimidin-5-ylphenol;1-(6-hydroxy-7-propan-2-ylisoquinolin-3-yl)propan-1-one;1-(7-hydroxy-6-propan-2-ylquinolin-2-yl)propan-1-one
CID 164096518
1-(4-Azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 160627289
1-(4-Azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 160627290

Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (CID 160627288) is 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is Cc1ccc(CC(=O)c2cc(C)c(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(CC(=O)c2ccc(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The InChIKey is RHLWWWNNFAVSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O.C26H22N6O2.C25H20N6O2/c1-23-5-6-25(18-28(23)20-31-33-13-11-29(34-31)27-4-3-12-32-21-27)19-30(37)26-9-7-24(8-10-26)22-36-16-14-35(2)15-17-36;1-16-5-6-18(12-24(33)21-10-17(2)23(31-32-27)14-25(21)34)11-20(16)13-26-29-9-7-22(30-26)19-4-3-8-28-15-19;1-16-4-5-17(12-23(32)21-7-6-20(30-31-26)14-24(21)33)11-19(16)13-25-28-10-8-22(29-25)18-3-2-9-27-15-18/h3-13,18,21H,14-17,19-20,22H2,1-2H3;3-11,14-15,34H,12-13H2,1-2H3;2-11,14-15,33H,12-13H2,1H3.
What are the key properties of 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone has a molecular weight of 1378.62 g/mol, XLogP of 15.94, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 160627288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).