(3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid

C53H67Cl2FN6O9S — CID 174157226

About (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid

(3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid (PubChem CID 174157226) has the molecular formula C53H67Cl2FN6O9S and a molecular weight of 1054.12 g/mol. Its IUPAC name is (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid
• PubChem CID: 174157226
• Molecular Formula: C53H67Cl2FN6O9S
• Molecular Weight: 1054.12 g/mol
• Exact Mass: 1052.41
• IUPAC Name: (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid
• SMILES: COCCOCCOC[C@@]1(F)CC=C(c2nccc(COc3ccc4cc3C[C@H](C(=O)O)Oc3ncnc5sc(C6CCC6)c(c35)/C(C(C)C)=C(C)/C(Cl)=C(\CCl)O[C@H](CN3CCN(C)CC3)CO4)n2)CC1
• InChI: InChI=1S/C53H67Cl2FN6O9S/c1-33(2)44-34(3)47(55)43(27-54)70-40(28-62-19-17-61(4)18-20-62)30-68-39-9-10-41(37(25-39)26-42(52(63)64)71-50-46-45(44)48(35-7-6-8-35)72-51(46)59-32-58-50)69-29-38-13-16-57-49(60-38)36-11-14-53(56,15-12-36)31-67-24-23-66-22-21-65-5/h9-11,13,16,25,32-33,35,40,42H,6-8,12,14-15,17-24,26-31H2,1-5H3,(H,63,64)/b44-34+,47-43-/t40-,42-,53-/m1/s1
• InChIKey: KFYPXMBFCGPGOL-OYTBLYNSSA-N
• XLogP: 9.50
• TPSA: 159.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.12
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid?

The IUPAC name of (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid (CID 174157226) is (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid.

What is the SMILES notation for (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid?

The canonical SMILES for (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid is COCCOCCOC[C@@]1(F)CC=C(c2nccc(COc3ccc4cc3C[C@H](C(=O)O)Oc3ncnc5sc(C6CCC6)c(c35)/C(C(C)C)=C(C)/C(Cl)=C(\CCl)O[C@H](CN3CCN(C)CC3)CO4)n2)CC1.

What is the InChIKey of (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid?

The InChIKey is KFYPXMBFCGPGOL-OYTBLYNSSA-N. The full InChI is InChI=1S/C53H67Cl2FN6O9S/c1-33(2)44-34(3)47(55)43(27-54)70-40(28-62-19-17-61(4)18-20-62)30-68-39-9-10-41(37(25-39)26-42(52(63)64)71-50-46-45(44)48(35-7-6-8-35)72-51(46)59-32-58-50)69-29-38-13-16-57-49(60-38)36-11-14-53(56,15-12-36)31-67-24-23-66-22-21-65-5/h9-11,13,16,25,32-33,35,40,42H,6-8,12,14-15,17-24,26-31H2,1-5H3,(H,63,64)/b44-34+,47-43-/t40-,42-,53-/m1/s1.

What are the key properties of (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid?

(3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid has a molecular weight of 1054.12 g/mol, XLogP of 9.50, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,12R,14Z,16E)-15-chloro-14-(chloromethyl)-19-cyclobutyl-6-[[2-[(4S)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-16-methyl-12-[(4-methylpiperazin-1-yl)methyl]-17-propan-2-yl-2,10,13-trioxa-20-thia-22,24-diazatetracyclo[16.6.1.15,9.021,25]hexacosa-1(25),5,7,9(26),14,16,18,21,23-nonaene-3-carboxylic acid is sourced from PubChem (CID 174157226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).