2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C115H121Cl7N20O17 — CID 160769375

IUPAC2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(Cl)c1CC(=O)O.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC4CCCC4)n3)cc2)cc1
InChIInChI=1S/C30H32ClN5O4.C29H32ClN5O5.C28H28Cl3N5O4.C28H29Cl2N5O4/c1-36(19-27(38)33-22-9-5-6-10-22)30-24(18-28(39)40)29(31)34-25(35-30)17-21-11-14-23(15-12-21)32-26(37)16-13-20-7-3-2-4-8-20;1-35(17-25(36)31-20-5-3-4-6-20)28-23(16-26(37)38)27(30)33-24(34-28)15-18-7-11-21(12-8-18)32-29(39)19-9-13-22(40-2)14-10-19;1-36(15-24(37)32-18-4-2-3-5-18)27-20(14-25(38)39)26(31)34-23(35-27)12-16-6-9-19(10-7-16)33-28(40)17-8-11-21(29)22(30)13-17;1-35(16-24(36)31-20-4-2-3-5-20)27-22(15-25(37)38)26(30)33-23(34-27)14-17-6-12-21(13-7-17)32-28(39)18-8-10-19(29)11-9-18/h2-4,7-8,11-16,22H,5-6,9-10,17-19H2,1H3,(H,32,37)(H,33,38)(H,39,40);7-14,20H,3-6,15-17H2,1-2H3,(H,31,36)(H,32,39)(H,37,38);6-11,13,18H,2-5,12,14-15H2,1H3,(H,32,37)(H,33,40)(H,38,39);6-13,20H,2-5,14-16H2,1H3,(H,31,36)(H,32,39)(H,37,38)/b16-13+;;;
InChIKeyRZCMYWDIOSAAFW-JMYQSOIMSA-N
MW2303.53 g/mol
LogP18.75
Rot. Bonds42

About 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 160769375) has the molecular formula C115H121Cl7N20O17 and a molecular weight of 2303.53 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID160769375
Molecular FormulaC115H121Cl7N20O17
Molecular Weight2303.53 g/mol
Exact Mass2298.70
IUPAC Name2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(Cl)c1CC(=O)O.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC4CCCC4)n3)cc2)cc1
InChIInChI=1S/C30H32ClN5O4.C29H32ClN5O5.C28H28Cl3N5O4.C28H29Cl2N5O4/c1-36(19-27(38)33-22-9-5-6-10-22)30-24(18-28(39)40)29(31)34-25(35-30)17-21-11-14-23(15-12-21)32-26(37)16-13-20-7-3-2-4-8-20;1-35(17-25(36)31-20-5-3-4-6-20)28-23(16-26(37)38)27(30)33-24(34-28)15-18-7-11-21(12-8-18)32-29(39)19-9-13-22(40-2)14-10-19;1-36(15-24(37)32-18-4-2-3-5-18)27-20(14-25(38)39)26(31)34-23(35-27)12-16-6-9-19(10-7-16)33-28(40)17-8-11-21(29)22(30)13-17;1-35(16-24(36)31-20-4-2-3-5-20)27-22(15-25(37)38)26(30)33-23(34-27)14-17-6-12-21(13-7-17)32-28(39)18-8-10-19(29)11-9-18/h2-4,7-8,11-16,22H,5-6,9-10,17-19H2,1H3,(H,32,37)(H,33,38)(H,39,40);7-14,20H,3-6,15-17H2,1-2H3,(H,31,36)(H,32,39)(H,37,38);6-11,13,18H,2-5,12,14-15H2,1H3,(H,32,37)(H,33,40)(H,38,39);6-13,20H,2-5,14-16H2,1H3,(H,31,36)(H,32,39)(H,37,38)/b16-13+;;;
InChIKeyRZCMYWDIOSAAFW-JMYQSOIMSA-N
XLogP18.75
TPSA507.31 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002303.53
LogP ≤ 518.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 160769375) is 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]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-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(Cl)c1CC(=O)O.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC4CCCC4)n3)cc2)cc1.
What is the InChIKey of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is RZCMYWDIOSAAFW-JMYQSOIMSA-N. The full InChI is InChI=1S/C30H32ClN5O4.C29H32ClN5O5.C28H28Cl3N5O4.C28H29Cl2N5O4/c1-36(19-27(38)33-22-9-5-6-10-22)30-24(18-28(39)40)29(31)34-25(35-30)17-21-11-14-23(15-12-21)32-26(37)16-13-20-7-3-2-4-8-20;1-35(17-25(36)31-20-5-3-4-6-20)28-23(16-26(37)38)27(30)33-24(34-28)15-18-7-11-21(12-8-18)32-29(39)19-9-13-22(40-2)14-10-19;1-36(15-24(37)32-18-4-2-3-5-18)27-20(14-25(38)39)26(31)34-23(35-27)12-16-6-9-19(10-7-16)33-28(40)17-8-11-21(29)22(30)13-17;1-35(16-24(36)31-20-4-2-3-5-20)27-22(15-25(37)38)26(30)33-23(34-27)14-17-6-12-21(13-7-17)32-28(39)18-8-10-19(29)11-9-18/h2-4,7-8,11-16,22H,5-6,9-10,17-19H2,1H3,(H,32,37)(H,33,38)(H,39,40);7-14,20H,3-6,15-17H2,1-2H3,(H,31,36)(H,32,39)(H,37,38);6-11,13,18H,2-5,12,14-15H2,1H3,(H,32,37)(H,33,40)(H,38,39);6-13,20H,2-5,14-16H2,1H3,(H,31,36)(H,32,39)(H,37,38)/b16-13+;;;.
What are the key properties of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 2303.53 g/mol, XLogP of 18.75, 42 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 160769375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).