[4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane

C144H131F15N22O14S5 — CID 158622197

IUPAC[4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane
SMILESC.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(N)c2)cc1C(F)(F)F.CCc1ccc(CC(=O)c2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc1C(F)(F)F.CCc1ccc(CC(=O)c2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1NC(=O)c1csc2c(NC3CC3)ncnc12.Cc1cn(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4csc5c(NC6CC6)ncnc45)c3)cc2C(F)(F)F)cn1.O=C(O)c1csc2c(NC3CC3)ncnc12
InChIInChI=1S/C31H27F3N6O2S.2C28H25F3N4O2S.C27H23F3N4O3S.C19H18F3NO3.C10H9N3O2S.CH4/c1-17-3-5-20(11-25(17)39-30(42)23-14-43-28-27(23)35-15-36-29(28)38-22-7-8-22)26(41)10-19-4-6-21(24(9-19)31(32,33)34)13-40-12-18(2)37-16-40;2*1-3-17-7-5-16(10-21(17)28(29,30)31)11-23(36)18-6-4-15(2)22(12-18)35-27(37)20-13-38-25-24(20)32-14-33-26(25)34-19-8-9-19;1-14-2-4-16(22(36)9-15-3-5-17(11-35)20(8-15)27(28,29)30)10-21(14)34-26(37)19-12-38-24-23(19)31-13-32-25(24)33-18-6-7-18;1-11-3-5-14(9-17(11)23)18(25)8-13-4-6-15(10-26-12(2)24)16(7-13)19(20,21)22;14-10(15)6-3-16-8-7(6)11-4-12-9(8)13-5-1-2-5;/h3-6,9,11-12,14-16,22H,7-8,10,13H2,1-2H3,(H,39,42)(H,35,36,38);2*4-7,10,12-14,19H,3,8-9,11H2,1-2H3,(H,35,37)(H,32,33,34);2-5,8,10,12-13,18,35H,6-7,9,11H2,1H3,(H,34,37)(H,31,32,33);3-7,9H,8,10,23H2,1-2H3;3-5H,1-2H2,(H,14,15)(H,11,12,13);1H4
InChIKeyHYDJHCWTBHYGSC-UHFFFAOYSA-N
MW2839.08 g/mol
LogP32.94
Rot. Bonds41

About [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane

[4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane (PubChem CID 158622197) has the molecular formula C144H131F15N22O14S5 and a molecular weight of 2839.08 g/mol. Its IUPAC name is [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane.

Molecular Properties

Compound Name[4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane
PubChem CID158622197
Molecular FormulaC144H131F15N22O14S5
Molecular Weight2839.08 g/mol
Exact Mass2836.86
IUPAC Name[4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane
SMILESC.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(N)c2)cc1C(F)(F)F.CCc1ccc(CC(=O)c2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc1C(F)(F)F.CCc1ccc(CC(=O)c2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1NC(=O)c1csc2c(NC3CC3)ncnc12.Cc1cn(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4csc5c(NC6CC6)ncnc45)c3)cc2C(F)(F)F)cn1.O=C(O)c1csc2c(NC3CC3)ncnc12
InChIInChI=1S/C31H27F3N6O2S.2C28H25F3N4O2S.C27H23F3N4O3S.C19H18F3NO3.C10H9N3O2S.CH4/c1-17-3-5-20(11-25(17)39-30(42)23-14-43-28-27(23)35-15-36-29(28)38-22-7-8-22)26(41)10-19-4-6-21(24(9-19)31(32,33)34)13-40-12-18(2)37-16-40;2*1-3-17-7-5-16(10-21(17)28(29,30)31)11-23(36)18-6-4-15(2)22(12-18)35-27(37)20-13-38-25-24(20)32-14-33-26(25)34-19-8-9-19;1-14-2-4-16(22(36)9-15-3-5-17(11-35)20(8-15)27(28,29)30)10-21(14)34-26(37)19-12-38-24-23(19)31-13-32-25(24)33-18-6-7-18;1-11-3-5-14(9-17(11)23)18(25)8-13-4-6-15(10-26-12(2)24)16(7-13)19(20,21)22;14-10(15)6-3-16-8-7(6)11-4-12-9(8)13-5-1-2-5;/h3-6,9,11-12,14-16,22H,7-8,10,13H2,1-2H3,(H,39,42)(H,35,36,38);2*4-7,10,12-14,19H,3,8-9,11H2,1-2H3,(H,35,37)(H,32,33,34);2-5,8,10,12-13,18,35H,6-7,9,11H2,1H3,(H,34,37)(H,31,32,33);3-7,9H,8,10,23H2,1-2H3;3-5H,1-2H2,(H,14,15)(H,11,12,13);1H4
InChIKeyHYDJHCWTBHYGSC-UHFFFAOYSA-N
XLogP32.94
TPSA518.47 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds41
Heavy Atoms200
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002839.08
LogP ≤ 532.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane?
The IUPAC name of [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane (CID 158622197) is [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane.
What is the SMILES notation for [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane?
The canonical SMILES for [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane is C.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(N)c2)cc1C(F)(F)F.CCc1ccc(CC(=O)c2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc1C(F)(F)F.CCc1ccc(CC(=O)c2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1NC(=O)c1csc2c(NC3CC3)ncnc12.Cc1cn(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4csc5c(NC6CC6)ncnc45)c3)cc2C(F)(F)F)cn1.O=C(O)c1csc2c(NC3CC3)ncnc12.
What is the InChIKey of [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane?
The InChIKey is HYDJHCWTBHYGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2S.2C28H25F3N4O2S.C27H23F3N4O3S.C19H18F3NO3.C10H9N3O2S.CH4/c1-17-3-5-20(11-25(17)39-30(42)23-14-43-28-27(23)35-15-36-29(28)38-22-7-8-22)26(41)10-19-4-6-21(24(9-19)31(32,33)34)13-40-12-18(2)37-16-40;2*1-3-17-7-5-16(10-21(17)28(29,30)31)11-23(36)18-6-4-15(2)22(12-18)35-27(37)20-13-38-25-24(20)32-14-33-26(25)34-19-8-9-19;1-14-2-4-16(22(36)9-15-3-5-17(11-35)20(8-15)27(28,29)30)10-21(14)34-26(37)19-12-38-24-23(19)31-13-32-25(24)33-18-6-7-18;1-11-3-5-14(9-17(11)23)18(25)8-13-4-6-15(10-26-12(2)24)16(7-13)19(20,21)22;14-10(15)6-3-16-8-7(6)11-4-12-9(8)13-5-1-2-5;/h3-6,9,11-12,14-16,22H,7-8,10,13H2,1-2H3,(H,39,42)(H,35,36,38);2*4-7,10,12-14,19H,3,8-9,11H2,1-2H3,(H,35,37)(H,32,33,34);2-5,8,10,12-13,18,35H,6-7,9,11H2,1H3,(H,34,37)(H,31,32,33);3-7,9H,8,10,23H2,1-2H3;3-5H,1-2H2,(H,14,15)(H,11,12,13);1H4.
What are the key properties of [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane?
[4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane has a molecular weight of 2839.08 g/mol, XLogP of 32.94, 41 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane is sourced from PubChem (CID 158622197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).