2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C104H122Cl4N20O17 — CID 158907634

IUPAC2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCC(=O)Nc1ccc(Cc2nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC3CCCC3)n2)cc1.CCCCCC(=O)Nc1ccc(Cc2nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC3CCCC3)n2)cc1.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccccc3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccco3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C28H30ClN5O4.C27H36ClN5O4.C26H28ClN5O5.C23H28ClN5O4/c1-34(17-24(35)30-20-9-5-6-10-20)27-22(16-25(36)37)26(29)32-23(33-27)15-18-11-13-21(14-12-18)31-28(38)19-7-3-2-4-8-19;1-3-4-5-10-23(34)29-20-13-11-18(12-14-20)15-22-31-26(28)21(16-25(36)37)27(32-22)33(2)17-24(35)30-19-8-6-7-9-19;1-32(15-22(33)28-17-5-2-3-6-17)25-19(14-23(34)35)24(27)30-21(31-25)13-16-8-10-18(11-9-16)29-26(36)20-7-4-12-37-20;1-14(30)25-17-9-7-15(8-10-17)11-19-27-22(24)18(12-21(32)33)23(28-19)29(2)13-20(31)26-16-5-3-4-6-16/h2-4,7-8,11-14,20H,5-6,9-10,15-17H2,1H3,(H,30,35)(H,31,38)(H,36,37);11-14,19H,3-10,15-17H2,1-2H3,(H,29,34)(H,30,35)(H,36,37);4,7-12,17H,2-3,5-6,13-15H2,1H3,(H,28,33)(H,29,36)(H,34,35);7-10,16H,3-6,11-13H2,1-2H3,(H,25,30)(H,26,31)(H,32,33)
InChIKeyJGGAMESNXNBVBR-UHFFFAOYSA-N
MW2066.05 g/mol
LogP14.95
Rot. Bonds42

About 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158907634) has the molecular formula C104H122Cl4N20O17 and a molecular weight of 2066.05 g/mol. Its IUPAC name is 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID158907634
Molecular FormulaC104H122Cl4N20O17
Molecular Weight2066.05 g/mol
Exact Mass2062.81
IUPAC Name2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCC(=O)Nc1ccc(Cc2nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC3CCCC3)n2)cc1.CCCCCC(=O)Nc1ccc(Cc2nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC3CCCC3)n2)cc1.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccccc3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccco3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C28H30ClN5O4.C27H36ClN5O4.C26H28ClN5O5.C23H28ClN5O4/c1-34(17-24(35)30-20-9-5-6-10-20)27-22(16-25(36)37)26(29)32-23(33-27)15-18-11-13-21(14-12-18)31-28(38)19-7-3-2-4-8-19;1-3-4-5-10-23(34)29-20-13-11-18(12-14-20)15-22-31-26(28)21(16-25(36)37)27(32-22)33(2)17-24(35)30-19-8-6-7-9-19;1-32(15-22(33)28-17-5-2-3-6-17)25-19(14-23(34)35)24(27)30-21(31-25)13-16-8-10-18(11-9-16)29-26(36)20-7-4-12-37-20;1-14(30)25-17-9-7-15(8-10-17)11-19-27-22(24)18(12-21(32)33)23(28-19)29(2)13-20(31)26-16-5-3-4-6-16/h2-4,7-8,11-14,20H,5-6,9-10,15-17H2,1H3,(H,30,35)(H,31,38)(H,36,37);11-14,19H,3-10,15-17H2,1-2H3,(H,29,34)(H,30,35)(H,36,37);4,7-12,17H,2-3,5-6,13-15H2,1H3,(H,28,33)(H,29,36)(H,34,35);7-10,16H,3-6,11-13H2,1-2H3,(H,25,30)(H,26,31)(H,32,33)
InChIKeyJGGAMESNXNBVBR-UHFFFAOYSA-N
XLogP14.95
TPSA511.22 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002066.05
LogP ≤ 514.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158907634) is 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CC(=O)Nc1ccc(Cc2nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC3CCCC3)n2)cc1.CCCCCC(=O)Nc1ccc(Cc2nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC3CCCC3)n2)cc1.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccccc3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccco3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is JGGAMESNXNBVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4.C27H36ClN5O4.C26H28ClN5O5.C23H28ClN5O4/c1-34(17-24(35)30-20-9-5-6-10-20)27-22(16-25(36)37)26(29)32-23(33-27)15-18-11-13-21(14-12-18)31-28(38)19-7-3-2-4-8-19;1-3-4-5-10-23(34)29-20-13-11-18(12-14-20)15-22-31-26(28)21(16-25(36)37)27(32-22)33(2)17-24(35)30-19-8-6-7-9-19;1-32(15-22(33)28-17-5-2-3-6-17)25-19(14-23(34)35)24(27)30-21(31-25)13-16-8-10-18(11-9-16)29-26(36)20-7-4-12-37-20;1-14(30)25-17-9-7-15(8-10-17)11-19-27-22(24)18(12-21(32)33)23(28-19)29(2)13-20(31)26-16-5-3-4-6-16/h2-4,7-8,11-14,20H,5-6,9-10,15-17H2,1H3,(H,30,35)(H,31,38)(H,36,37);11-14,19H,3-10,15-17H2,1-2H3,(H,29,34)(H,30,35)(H,36,37);4,7-12,17H,2-3,5-6,13-15H2,1H3,(H,28,33)(H,29,36)(H,34,35);7-10,16H,3-6,11-13H2,1-2H3,(H,25,30)(H,26,31)(H,32,33).
What are the key properties of 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 2066.05 g/mol, XLogP of 14.95, 42 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-acetamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[(4-benzamidophenyl)methyl]-4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(furan-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-(hexanoylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158907634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).