(11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid

C54H63Cl2FN6O9S — CID 155022571

About (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid

(11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid (PubChem CID 155022571) has the molecular formula C54H63Cl2FN6O9S and a molecular weight of 1062.10 g/mol. Its IUPAC name is (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid
• PubChem CID: 155022571
• Molecular Formula: C54H63Cl2FN6O9S
• Molecular Weight: 1062.10 g/mol
• Exact Mass: 1060.37
• IUPAC Name: (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid
• SMILES: C=C/C=C1\C=C(/OCc2ccnc(C3CCC(COCCOCCOC)CC3)n2)C[C@H](C(=O)O)Oc2ncnc3sc(-c4ccc(F)cc4)c(c23)-c2c(C)c(Cl)c(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO1
• InChI: InChI=1S/C54H63Cl2FN6O9S/c1-6-7-40-26-41(69-30-39-16-17-58-51(61-39)37-10-8-35(9-11-37)29-68-25-24-67-23-22-66-5)27-43(54(64)65)72-52-46-45(50(73-53(46)60-32-59-52)36-12-14-38(57)15-13-36)44-33(2)47(55)49(48(56)34(44)3)71-42(31-70-40)28-63-20-18-62(4)19-21-63/h6-7,12-17,26,32,35,37,42-43H,1,8-11,18-25,27-31H2,2-5H3,(H,64,65)/b40-7+,41-26-/t35?,37?,42-,43-/m1/s1
• InChIKey: NNHQXQCUZCLMIY-KZJUURNQSA-N
• XLogP: 10.25
• TPSA: 159.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.10
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid?

The IUPAC name of (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid (CID 155022571) is (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid.

What is the SMILES notation for (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid?

The canonical SMILES for (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid is C=C/C=C1\C=C(/OCc2ccnc(C3CCC(COCCOCCOC)CC3)n2)C[C@H](C(=O)O)Oc2ncnc3sc(-c4ccc(F)cc4)c(c23)-c2c(C)c(Cl)c(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CO1.

What is the InChIKey of (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid?

The InChIKey is NNHQXQCUZCLMIY-KZJUURNQSA-N. The full InChI is InChI=1S/C54H63Cl2FN6O9S/c1-6-7-40-26-41(69-30-39-16-17-58-51(61-39)37-10-8-35(9-11-37)29-68-25-24-67-23-22-66-5)27-43(54(64)65)72-52-46-45(50(73-53(46)60-32-59-52)36-12-14-38(57)15-13-36)44-33(2)47(55)49(48(56)34(44)3)71-42(31-70-40)28-63-20-18-62(4)19-21-63/h6-7,12-17,26,32,35,37,42-43H,1,8-11,18-25,27-31H2,2-5H3,(H,64,65)/b40-7+,41-26-/t35?,37?,42-,43-/m1/s1.

What are the key properties of (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid?

(11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid has a molecular weight of 1062.10 g/mol, XLogP of 10.25, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13Z,15E,18R)-21,24-dichloro-3-(4-fluorophenyl)-13-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-22,23-dimethyl-18-[(4-methylpiperazin-1-yl)methyl]-15-prop-2-enylidene-10,16,19-trioxa-4-thia-6,8-diazatetracyclo[18.2.2.12,5.09,25]pentacosa-1(23),2,5,7,9(25),13,20(24),21-octaene-11-carboxylic acid is sourced from PubChem (CID 155022571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).