(11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid

C58H61Cl2FN6O12S — CID 155022566

About (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid

(11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid (PubChem CID 155022566) has the molecular formula C58H61Cl2FN6O12S and a molecular weight of 1156.13 g/mol. Its IUPAC name is (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid
• PubChem CID: 155022566
• Molecular Formula: C58H61Cl2FN6O12S
• Molecular Weight: 1156.13 g/mol
• Exact Mass: 1154.34
• IUPAC Name: (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid
• SMILES: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)c1cc(ccc1OCc1ccnc(-c3ccc(OCC4COCCOCCOCCOCCO4)cc3)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C58H61Cl2FN6O12S/c1-35-47-36(2)51(60)53(50(35)59)78-43(29-67-18-16-66(3)17-19-67)32-76-42-12-13-46(45(28-42)52(58(68)69)79-56-49-48(47)54(80-57(49)64-34-63-56)37-4-8-39(61)9-5-37)77-30-40-14-15-62-55(65-40)38-6-10-41(11-7-38)75-33-44-31-73-25-24-71-21-20-70-22-23-72-26-27-74-44/h4-15,28,34,43-44,52H,16-27,29-33H2,1-3H3,(H,68,69)/t43-,44?,52-/m1/s1
• InChIKey: GLNBUDCPUFROAU-INNDSAARSA-N
• XLogP: 9.56
• TPSA: 187.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.13
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid?

The IUPAC name of (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid (CID 155022566) is (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid.

What is the SMILES notation for (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid?

The canonical SMILES for (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid is Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)c1cc(ccc1OCc1ccnc(-c3ccc(OCC4COCCOCCOCCOCCO4)cc3)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid?

The InChIKey is GLNBUDCPUFROAU-INNDSAARSA-N. The full InChI is InChI=1S/C58H61Cl2FN6O12S/c1-35-47-36(2)51(60)53(50(35)59)78-43(29-67-18-16-66(3)17-19-67)32-76-42-12-13-46(45(28-42)52(58(68)69)79-56-49-48(47)54(80-57(49)64-34-63-56)37-4-8-39(61)9-5-37)77-30-40-14-15-62-55(65-40)38-6-10-41(11-7-38)75-33-44-31-73-25-24-71-21-20-70-22-23-72-26-27-74-44/h4-15,28,34,43-44,52H,16-27,29-33H2,1-3H3,(H,68,69)/t43-,44?,52-/m1/s1.

What are the key properties of (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid?

(11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid has a molecular weight of 1156.13 g/mol, XLogP of 9.56, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,19R)-22,25-dichloro-3-(4-fluorophenyl)-23,24-dimethyl-19-[(4-methylpiperazin-1-yl)methyl]-13-[[2-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]pyrimidin-4-yl]methoxy]-10,17,20-trioxa-4-thia-6,8-diazapentacyclo[19.2.2.12,5.112,16.09,27]heptacosa-1(24),2,5,7,9(27),12,14,16(26),21(25),22-decaene-11-carboxylic acid is sourced from PubChem (CID 155022566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).