2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C83H89ClF3N15O9 — CID 158345803

About 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158345803) has the molecular formula C83H89ClF3N15O9 and a molecular weight of 1533.17 g/mol. Its IUPAC name is 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 158345803
• Molecular Formula: C83H89ClF3N15O9
• Molecular Weight: 1533.17 g/mol
• Exact Mass: 1531.66
• IUPAC Name: 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N2CCCC2)c1CC(=O)O
• InChI: InChI=1S/C28H30ClN5O3.C28H31N5O3.C27H28F3N5O3/c1-33(2)27-23(18-26(36)37)28(34-15-3-4-16-34)32-24(31-27)17-20-7-12-22(13-8-20)30-25(35)14-9-19-5-10-21(29)11-6-19;1-32(2)27-23(19-26(35)36)28(33-16-6-7-17-33)31-24(30-27)18-21-10-13-22(14-11-21)29-25(34)15-12-20-8-4-3-5-9-20;1-34(2)24-21(16-23(36)37)25(35-13-3-4-14-35)33-22(32-24)15-17-5-11-20(12-6-17)31-26(38)18-7-9-19(10-8-18)27(28,29)30/h5-14H,3-4,15-18H2,1-2H3,(H,30,35)(H,36,37);3-5,8-15H,6-7,16-19H2,1-2H3,(H,29,34)(H,35,36);5-12H,3-4,13-16H2,1-2H3,(H,31,38)(H,36,37)/b14-9+;15-12+
• InChIKey: GRSIVEVJUUCMDO-RYDLBVMWSA-N
• XLogP: 13.31
• TPSA: 295.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1533.17
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158345803) is 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.

What is the InChIKey of 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is GRSIVEVJUUCMDO-RYDLBVMWSA-N. The full InChI is InChI=1S/C28H30ClN5O3.C28H31N5O3.C27H28F3N5O3/c1-33(2)27-23(18-26(36)37)28(34-15-3-4-16-34)32-24(31-27)17-20-7-12-22(13-8-20)30-25(35)14-9-19-5-10-21(29)11-6-19;1-32(2)27-23(19-26(35)36)28(33-16-6-7-17-33)31-24(30-27)18-21-10-13-22(14-11-21)29-25(34)15-12-20-8-4-3-5-9-20;1-34(2)24-21(16-23(36)37)25(35-13-3-4-14-35)33-22(32-24)15-17-5-11-20(12-6-17)31-26(38)18-7-9-19(10-8-18)27(28,29)30/h5-14H,3-4,15-18H2,1-2H3,(H,30,35)(H,36,37);3-5,8-15H,6-7,16-19H2,1-2H3,(H,29,34)(H,35,36);5-12H,3-4,13-16H2,1-2H3,(H,31,38)(H,36,37)/b14-9+;15-12+;.

What are the key properties of 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1533.17 g/mol, XLogP of 13.31, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158345803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).