2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C134H125Cl7F3N21O17 — CID 158298322

About 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158298322) has the molecular formula C134H125Cl7F3N21O17 and a molecular weight of 2606.77 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 158298322
• Molecular Formula: C134H125Cl7F3N21O17
• Molecular Weight: 2606.77 g/mol
• Exact Mass: 2601.73
• IUPAC Name: 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(CCO)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)nc1N1CCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N1CCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1N1CCCC1
• InChI: InChI=1S/C32H32ClN5O4.C27H25ClN4O4.C26H24Cl2N4O3.C25H22ClF3N4O3.C24H22Cl2N4O3/c1-38(19-28(39)34-24-8-4-5-9-24)31-26(18-29(40)41)30(33)36-27(37-31)16-20-10-14-25(15-11-20)35-32(42)23-13-12-21-6-2-3-7-22(21)17-23;1-32(12-13-33)26-22(16-24(34)35)25(28)30-23(31-26)14-17-6-10-21(11-7-17)29-27(36)20-9-8-18-4-2-3-5-19(18)15-20;27-19-8-3-17(4-9-19)7-12-23(33)29-20-10-5-18(6-11-20)15-22-30-25(28)21(16-24(34)35)26(31-22)32-13-1-2-14-32;26-22-19(14-21(34)35)23(33-11-1-2-12-33)32-20(31-22)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(27,28)29;25-17-7-5-16(6-8-17)24(33)27-18-9-3-15(4-10-18)13-20-28-22(26)19(14-21(31)32)23(29-20)30-11-1-2-12-30/h2-3,6-7,10-15,17,24H,4-5,8-9,16,18-19H2,1H3,(H,34,39)(H,35,42)(H,40,41);2-11,15,33H,12-14,16H2,1H3,(H,29,36)(H,34,35);3-12H,1-2,13-16H2,(H,29,33)(H,34,35);3-10H,1-2,11-14H2,(H,30,36)(H,34,35);3-10H,1-2,11-14H2,(H,27,33)(H,31,32)/b;;12-7+
• InChIKey: GMENOLUQPFPCIE-YCKBVVAGSA-N
• XLogP: 24.76
• TPSA: 526.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2606.77
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158298322) is 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.CN(CCO)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)nc1N1CCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N1CCCC1.O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1N1CCCC1.

What is the InChIKey of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is GMENOLUQPFPCIE-YCKBVVAGSA-N. The full InChI is InChI=1S/C32H32ClN5O4.C27H25ClN4O4.C26H24Cl2N4O3.C25H22ClF3N4O3.C24H22Cl2N4O3/c1-38(19-28(39)34-24-8-4-5-9-24)31-26(18-29(40)41)30(33)36-27(37-31)16-20-10-14-25(15-11-20)35-32(42)23-13-12-21-6-2-3-7-22(21)17-23;1-32(12-13-33)26-22(16-24(34)35)25(28)30-23(31-26)14-17-6-10-21(11-7-17)29-27(36)20-9-8-18-4-2-3-5-19(18)15-20;27-19-8-3-17(4-9-19)7-12-23(33)29-20-10-5-18(6-11-20)15-22-30-25(28)21(16-24(34)35)26(31-22)32-13-1-2-14-32;26-22-19(14-21(34)35)23(33-11-1-2-12-33)32-20(31-22)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(27,28)29;25-17-7-5-16(6-8-17)24(33)27-18-9-3-15(4-10-18)13-20-28-22(26)19(14-21(31)32)23(29-20)30-11-1-2-12-30/h2-3,6-7,10-15,17,24H,4-5,8-9,16,18-19H2,1H3,(H,34,39)(H,35,42)(H,40,41);2-11,15,33H,12-14,16H2,1H3,(H,29,36)(H,34,35);3-12H,1-2,13-16H2,(H,29,33)(H,34,35);3-10H,1-2,11-14H2,(H,30,36)(H,34,35);3-10H,1-2,11-14H2,(H,27,33)(H,31,32)/b;;12-7+;;.

What are the key properties of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 2606.77 g/mol, XLogP of 24.76, 41 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158298322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).