2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one

C163H178N22O14S — CID 159466088

IUPAC2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one
SMILESCCC(=O)CCCCCCC(=O)Nc1cccc(OCc2ccccc2)c1.CCC(=O)NCCCC(=O)Cc1cnc2ccccc2c1.CCC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1.CCCCCCCC(=O)Cc1cnc2ccccc2c1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CNC(=O)c1ccc(-c2ccc(CNCc3ccccc3)cn2)s1.Nc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.Nc1ccccc1CC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C24H21N5O.C23H29NO3.C22H21N3O3.C21H19NO2.C19H26N6O.C19H19N3OS.C18H23NO.C17H20N2O2/c25-21-6-2-1-4-19(21)14-23(30)18-9-7-17(8-10-18)15-28-24-27-13-11-22(29-24)20-5-3-12-26-16-20;1-2-21(25)14-8-3-4-9-16-23(26)24-20-13-10-15-22(17-20)27-18-19-11-6-5-7-12-19;23-20-6-2-1-5-19(20)12-21(26)18-9-7-16(8-10-18)14-25-22(27)28-15-17-4-3-11-24-13-17;1-2-20(23)17-9-7-15(8-10-17)14-22-21(24)19-12-11-16-5-3-4-6-18(16)13-19;1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3;1-20-19(23)18-10-9-17(24-18)16-8-7-15(13-22-16)12-21-11-14-5-3-2-4-6-14;1-2-3-4-5-6-10-17(20)13-15-12-16-9-7-8-11-18(16)19-14-15;1-2-17(21)18-9-5-7-15(20)11-13-10-14-6-3-4-8-16(14)19-12-13/h1-13,16H,14-15,25H2,(H,27,28,29);5-7,10-13,15,17H,2-4,8-9,14,16,18H2,1H3,(H,24,26);1-11,13H,12,14-15,23H2,(H,25,27);3-13H,2,14H2,1H3,(H,22,24);5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24);2-10,13,21H,11-12H2,1H3,(H,20,23);7-9,11-12,14H,2-6,10,13H2,1H3;3-4,6,8,10,12H,2,5,7,9,11H2,1H3,(H,18,21)/t;;;;15-;;;/m....1.../s1
InChIKeyLVEVVLAPRZJJJJ-RJGLIUARSA-N
MW2701.42 g/mol
LogP31.58
Rot. Bonds60

About 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one

2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one (PubChem CID 159466088) has the molecular formula C163H178N22O14S and a molecular weight of 2701.42 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one.

Molecular Properties

Compound Name2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one
PubChem CID159466088
Molecular FormulaC163H178N22O14S
Molecular Weight2701.42 g/mol
Exact Mass2699.36
IUPAC Name2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one
SMILESCCC(=O)CCCCCCC(=O)Nc1cccc(OCc2ccccc2)c1.CCC(=O)NCCCC(=O)Cc1cnc2ccccc2c1.CCC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1.CCCCCCCC(=O)Cc1cnc2ccccc2c1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CNC(=O)c1ccc(-c2ccc(CNCc3ccccc3)cn2)s1.Nc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.Nc1ccccc1CC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C24H21N5O.C23H29NO3.C22H21N3O3.C21H19NO2.C19H26N6O.C19H19N3OS.C18H23NO.C17H20N2O2/c25-21-6-2-1-4-19(21)14-23(30)18-9-7-17(8-10-18)15-28-24-27-13-11-22(29-24)20-5-3-12-26-16-20;1-2-21(25)14-8-3-4-9-16-23(26)24-20-13-10-15-22(17-20)27-18-19-11-6-5-7-12-19;23-20-6-2-1-5-19(20)12-21(26)18-9-7-16(8-10-18)14-25-22(27)28-15-17-4-3-11-24-13-17;1-2-20(23)17-9-7-15(8-10-17)14-22-21(24)19-12-11-16-5-3-4-6-18(16)13-19;1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3;1-20-19(23)18-10-9-17(24-18)16-8-7-15(13-22-16)12-21-11-14-5-3-2-4-6-14;1-2-3-4-5-6-10-17(20)13-15-12-16-9-7-8-11-18(16)19-14-15;1-2-17(21)18-9-5-7-15(20)11-13-10-14-6-3-4-8-16(14)19-12-13/h1-13,16H,14-15,25H2,(H,27,28,29);5-7,10-13,15,17H,2-4,8-9,14,16,18H2,1H3,(H,24,26);1-11,13H,12,14-15,23H2,(H,25,27);3-13H,2,14H2,1H3,(H,22,24);5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24);2-10,13,21H,11-12H2,1H3,(H,20,23);7-9,11-12,14H,2-6,10,13H2,1H3;3-4,6,8,10,12H,2,5,7,9,11H2,1H3,(H,18,21)/t;;;;15-;;;/m....1.../s1
InChIKeyLVEVVLAPRZJJJJ-RJGLIUARSA-N
XLogP31.58
TPSA520.60 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds60
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002701.42
LogP ≤ 531.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one?
The IUPAC name of 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one (CID 159466088) is 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one.
What is the SMILES notation for 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one?
The canonical SMILES for 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one is CCC(=O)CCCCCCC(=O)Nc1cccc(OCc2ccccc2)c1.CCC(=O)NCCCC(=O)Cc1cnc2ccccc2c1.CCC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1.CCCCCCCC(=O)Cc1cnc2ccccc2c1.CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CNC(=O)c1ccc(-c2ccc(CNCc3ccccc3)cn2)s1.Nc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.Nc1ccccc1CC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one?
The InChIKey is LVEVVLAPRZJJJJ-RJGLIUARSA-N. The full InChI is InChI=1S/C24H21N5O.C23H29NO3.C22H21N3O3.C21H19NO2.C19H26N6O.C19H19N3OS.C18H23NO.C17H20N2O2/c25-21-6-2-1-4-19(21)14-23(30)18-9-7-17(8-10-18)15-28-24-27-13-11-22(29-24)20-5-3-12-26-16-20;1-2-21(25)14-8-3-4-9-16-23(26)24-20-13-10-15-22(17-20)27-18-19-11-6-5-7-12-19;23-20-6-2-1-5-19(20)12-21(26)18-9-7-16(8-10-18)14-25-22(27)28-15-17-4-3-11-24-13-17;1-2-20(23)17-9-7-15(8-10-17)14-22-21(24)19-12-11-16-5-3-4-6-18(16)13-19;1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3;1-20-19(23)18-10-9-17(24-18)16-8-7-15(13-22-16)12-21-11-14-5-3-2-4-6-14;1-2-3-4-5-6-10-17(20)13-15-12-16-9-7-8-11-18(16)19-14-15;1-2-17(21)18-9-5-7-15(20)11-13-10-14-6-3-4-8-16(14)19-12-13/h1-13,16H,14-15,25H2,(H,27,28,29);5-7,10-13,15,17H,2-4,8-9,14,16,18H2,1H3,(H,24,26);1-11,13H,12,14-15,23H2,(H,25,27);3-13H,2,14H2,1H3,(H,22,24);5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24);2-10,13,21H,11-12H2,1H3,(H,20,23);7-9,11-12,14H,2-6,10,13H2,1H3;3-4,6,8,10,12H,2,5,7,9,11H2,1H3,(H,18,21)/t;;;;15-;;;/m....1.../s1.
What are the key properties of 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one?
2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one has a molecular weight of 2701.42 g/mol, XLogP of 31.58, 60 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone;5-[5-[(benzylamino)methyl]-2-pyridinyl]-N-methylthiophene-2-carboxamide;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;8-oxo-N-(3-phenylmethoxyphenyl)decanamide;N-(4-oxo-5-quinolin-3-ylpentyl)propanamide;N-[(4-propanoylphenyl)methyl]naphthalene-2-carboxamide;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1-quinolin-3-ylnonan-2-one is sourced from PubChem (CID 159466088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).