1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid

C91H86BrN13O7S — CID 160592634

IUPAC1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
SMILESNc1ccc(N2CCCCC2)cc1C(=O)Cc1cnc(-c2ccccc2)nc1.O=C(Nc1ccc(N2CCCCC2)cc1C(=O)Cc1cnc(-c2ccccc2)nc1)c1cccc(CBr)c1.O=C(O)c1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)Nc3cnc(-c4ccccc4)nc3)c2)c1
InChIInChI=1S/C37H33N5O4S.C31H29BrN4O2.C23H24N4O/c43-35(27-12-7-9-25(19-27)24-47-31-14-8-13-28(20-31)37(45)46)41-33-16-15-30(42-17-5-2-6-18-42)21-32(33)36(44)40-29-22-38-34(39-23-29)26-10-3-1-4-11-26;32-19-22-8-7-11-25(16-22)31(38)35-28-13-12-26(36-14-5-2-6-15-36)18-27(28)29(37)17-23-20-33-30(34-21-23)24-9-3-1-4-10-24;24-21-10-9-19(27-11-5-2-6-12-27)14-20(21)22(28)13-17-15-25-23(26-16-17)18-7-3-1-4-8-18/h1,3-4,7-16,19-23H,2,5-6,17-18,24H2,(H,40,44)(H,41,43)(H,45,46);1,3-4,7-13,16,18,20-21H,2,5-6,14-15,17,19H2,(H,35,38);1,3-4,7-10,14-16H,2,5-6,11-13,24H2
InChIKeyRDFOORACEKPPQL-UHFFFAOYSA-N
MW1585.74 g/mol
LogP18.48
Rot. Bonds23

About 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid

1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid (PubChem CID 160592634) has the molecular formula C91H86BrN13O7S and a molecular weight of 1585.74 g/mol. Its IUPAC name is 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
PubChem CID160592634
Molecular FormulaC91H86BrN13O7S
Molecular Weight1585.74 g/mol
Exact Mass1583.57
IUPAC Name1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
SMILESNc1ccc(N2CCCCC2)cc1C(=O)Cc1cnc(-c2ccccc2)nc1.O=C(Nc1ccc(N2CCCCC2)cc1C(=O)Cc1cnc(-c2ccccc2)nc1)c1cccc(CBr)c1.O=C(O)c1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)Nc3cnc(-c4ccccc4)nc3)c2)c1
InChIInChI=1S/C37H33N5O4S.C31H29BrN4O2.C23H24N4O/c43-35(27-12-7-9-25(19-27)24-47-31-14-8-13-28(20-31)37(45)46)41-33-16-15-30(42-17-5-2-6-18-42)21-32(33)36(44)40-29-22-38-34(39-23-29)26-10-3-1-4-11-26;32-19-22-8-7-11-25(16-22)31(38)35-28-13-12-26(36-14-5-2-6-15-36)18-27(28)29(37)17-23-20-33-30(34-21-23)24-9-3-1-4-10-24;24-21-10-9-19(27-11-5-2-6-12-27)14-20(21)22(28)13-17-15-25-23(26-16-17)18-7-3-1-4-8-18/h1,3-4,7-16,19-23H,2,5-6,17-18,24H2,(H,40,44)(H,41,43)(H,45,46);1,3-4,7-13,16,18,20-21H,2,5-6,14-15,17,19H2,(H,35,38);1,3-4,7-10,14-16H,2,5-6,11-13,24H2
InChIKeyRDFOORACEKPPQL-UHFFFAOYSA-N
XLogP18.48
TPSA271.82 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.74
LogP ≤ 518.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 147171284
3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 123908002
2-amino-N-(5-phenylpyrimidin-2-yl)-5-piperidin-1-ylbenzamide;tert-butyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methyl 3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]benzoate;3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]benzoic acid
CID 159909007
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)
CID 158254209
3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56602396
4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 56644344
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid
CID 145051531
2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 123997933
3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrazin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56601792
3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 162543327
4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid
CID 129269136

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?
The IUPAC name of 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid (CID 160592634) is 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid is Nc1ccc(N2CCCCC2)cc1C(=O)Cc1cnc(-c2ccccc2)nc1.O=C(Nc1ccc(N2CCCCC2)cc1C(=O)Cc1cnc(-c2ccccc2)nc1)c1cccc(CBr)c1.O=C(O)c1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)Nc3cnc(-c4ccccc4)nc3)c2)c1.
What is the InChIKey of 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?
The InChIKey is RDFOORACEKPPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O4S.C31H29BrN4O2.C23H24N4O/c43-35(27-12-7-9-25(19-27)24-47-31-14-8-13-28(20-31)37(45)46)41-33-16-15-30(42-17-5-2-6-18-42)21-32(33)36(44)40-29-22-38-34(39-23-29)26-10-3-1-4-11-26;32-19-22-8-7-11-25(16-22)31(38)35-28-13-12-26(36-14-5-2-6-15-36)18-27(28)29(37)17-23-20-33-30(34-21-23)24-9-3-1-4-10-24;24-21-10-9-19(27-11-5-2-6-12-27)14-20(21)22(28)13-17-15-25-23(26-16-17)18-7-3-1-4-8-18/h1,3-4,7-16,19-23H,2,5-6,17-18,24H2,(H,40,44)(H,41,43)(H,45,46);1,3-4,7-13,16,18,20-21H,2,5-6,14-15,17,19H2,(H,35,38);1,3-4,7-10,14-16H,2,5-6,11-13,24H2.
What are the key properties of 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?
1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid has a molecular weight of 1585.74 g/mol, XLogP of 18.48, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 160592634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).