1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one

C92H91FN14O6S — CID 158119688

IUPAC1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2ccnc(Cc3ccc(N4CCN(C(=O)Cc5cccc(F)c5)CC4)cc3)n2)cc1.CC(=O)Cc1ccc(-c2ccnc(Cc3ccc(N4CCN(C(=O)c5ccsc5)CC4)cc3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)Cc5ccccc5C)CC4)cc3)n2)cc1
InChIInChI=1S/C32H31FN4O2.C31H32N6O2.C29H28N4O2S/c1-23(38)19-24-5-9-27(10-6-24)30-13-14-34-31(35-30)21-25-7-11-29(12-8-25)36-15-17-37(18-16-36)32(39)22-26-3-2-4-28(33)20-26;1-22-5-3-4-6-25(22)21-30(39)37-19-17-36(18-20-37)28-13-11-27(12-14-28)34-31-32-16-15-29(35-31)24-7-9-26(10-8-24)33-23(2)38;1-21(34)18-22-2-6-24(7-3-22)27-10-12-30-28(31-27)19-23-4-8-26(9-5-23)32-13-15-33(16-14-32)29(35)25-11-17-36-20-25/h2-14,20H,15-19,21-22H2,1H3;3-16H,17-21H2,1-2H3,(H,33,38)(H,32,34,35);2-12,17,20H,13-16,18-19H2,1H3
InChIKeyFRLJSUKGJXDZEF-UHFFFAOYSA-N
MW1539.90 g/mol
LogP14.83
Rot. Bonds22

About 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one

1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one (PubChem CID 158119688) has the molecular formula C92H91FN14O6S and a molecular weight of 1539.90 g/mol. Its IUPAC name is 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one
PubChem CID158119688
Molecular FormulaC92H91FN14O6S
Molecular Weight1539.90 g/mol
Exact Mass1538.70
IUPAC Name1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2ccnc(Cc3ccc(N4CCN(C(=O)Cc5cccc(F)c5)CC4)cc3)n2)cc1.CC(=O)Cc1ccc(-c2ccnc(Cc3ccc(N4CCN(C(=O)c5ccsc5)CC4)cc3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)Cc5ccccc5C)CC4)cc3)n2)cc1
InChIInChI=1S/C32H31FN4O2.C31H32N6O2.C29H28N4O2S/c1-23(38)19-24-5-9-27(10-6-24)30-13-14-34-31(35-30)21-25-7-11-29(12-8-25)36-15-17-37(18-16-36)32(39)22-26-3-2-4-28(33)20-26;1-22-5-3-4-6-25(22)21-30(39)37-19-17-36(18-20-37)28-13-11-27(12-14-28)34-31-32-16-15-29(35-31)24-7-9-26(10-8-24)33-23(2)38;1-21(34)18-22-2-6-24(7-3-22)27-10-12-30-28(31-27)19-23-4-8-26(9-5-23)32-13-15-33(16-14-32)29(35)25-11-17-36-20-25/h2-14,20H,15-19,21-22H2,1H3;3-16H,17-21H2,1-2H3,(H,33,38)(H,32,34,35);2-12,17,20H,13-16,18-19H2,1H3
InChIKeyFRLJSUKGJXDZEF-UHFFFAOYSA-N
XLogP14.83
TPSA223.26 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001539.90
LogP ≤ 514.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 145984751
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
CID 40776963
8-[(2-Tert-butylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 70934063
5-ethyl-N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-4-propan-2-ylthiophene-2-carboxamide
CID 70953214
2-(3-Fluoro-4-piperazin-1-ylanilino)-6-[4-(5-methylthiophen-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 71249740
4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 87801857
N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
CID 129102727
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-(thiophen-3-ylamino)pyrimidin-5-yl]ethynyl]benzamide
CID 154640574
4-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-hydroxybenzamide;2-[4-(2,2-diphenylacetyl)piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide;N-hydroxy-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]pyrimidine-5-carboxamide;N-hydroxy-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]pyrimidine-5-carboxamide;N-hydroxy-4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide
CID 157838102
6-(Diethylamino)-8-(1-methyl-2-oxo-3,4-dihydroquinolin-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-methyl-8-(4-oxo-2,3-dihydrothiochromen-3-yl)-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 158313700
N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylpropanamide;N-[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]-N-phenylpropanamide;N-[1-(5-methyl-4-phenylthiophene-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide;N-phenyl-N-(1-pyridin-2-ylpiperidin-4-yl)propanamide;N-phenyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide;N-phenyl-N-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]propanamide
CID 158910888
8-Ethyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(2-fluoro-4-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-pyrazin-2-ylpyrimidin-5-yl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 159358363

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one (CID 158119688) is 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one is CC(=O)Cc1ccc(-c2ccnc(Cc3ccc(N4CCN(C(=O)Cc5cccc(F)c5)CC4)cc3)n2)cc1.CC(=O)Cc1ccc(-c2ccnc(Cc3ccc(N4CCN(C(=O)c5ccsc5)CC4)cc3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)Cc5ccccc5C)CC4)cc3)n2)cc1.
What is the InChIKey of 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one?
The InChIKey is FRLJSUKGJXDZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O2.C31H32N6O2.C29H28N4O2S/c1-23(38)19-24-5-9-27(10-6-24)30-13-14-34-31(35-30)21-25-7-11-29(12-8-25)36-15-17-37(18-16-36)32(39)22-26-3-2-4-28(33)20-26;1-22-5-3-4-6-25(22)21-30(39)37-19-17-36(18-20-37)28-13-11-27(12-14-28)34-31-32-16-15-29(35-31)24-7-9-26(10-8-24)33-23(2)38;1-21(34)18-22-2-6-24(7-3-22)27-10-12-30-28(31-27)19-23-4-8-26(9-5-23)32-13-15-33(16-14-32)29(35)25-11-17-36-20-25/h2-14,20H,15-19,21-22H2,1H3;3-16H,17-21H2,1-2H3,(H,33,38)(H,32,34,35);2-12,17,20H,13-16,18-19H2,1H3.
What are the key properties of 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one?
1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one has a molecular weight of 1539.90 g/mol, XLogP of 14.83, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one;N-[4-[2-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;1-[4-[2-[[4-[4-(thiophene-3-carbonyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]phenyl]propan-2-one is sourced from PubChem (CID 158119688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).