(26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid

C47H40ClFN6O7S — CID 155335684

About (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid

(26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid (PubChem CID 155335684) has the molecular formula C47H40ClFN6O7S and a molecular weight of 887.39 g/mol. Its IUPAC name is (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid
• PubChem CID: 155335684
• Molecular Formula: C47H40ClFN6O7S
• Molecular Weight: 887.39 g/mol
• Exact Mass: 886.24
• IUPAC Name: (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccc3cc2CC(C(=O)O)Oc2ncnc4sc5c6ccc(F)cc6c6c(Cl)c(ccc6c5c24)O[C@H](CN2CCN(C)CC2)CO3)n1
• InChI: InChI=1S/C47H40ClFN6O7S/c1-54-15-17-55(18-16-54)22-30-24-59-29-8-11-35(60-23-28-13-14-50-44(53-28)32-5-3-4-6-36(32)58-2)26(19-29)20-38(47(56)57)62-45-41-40-33-10-12-37(61-30)42(48)39(33)34-21-27(49)7-9-31(34)43(40)63-46(41)52-25-51-45/h3-14,19,21,25,30,38H,15-18,20,22-24H2,1-2H3,(H,56,57)/t30-,38?/m1/s1
• InChIKey: CZWSISBFGZVVDT-VNNZMUOVSA-N
• XLogP: 8.45
• TPSA: 141.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.39
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid?

The IUPAC name of (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid (CID 155335684) is (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid.

What is the SMILES notation for (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid?

The canonical SMILES for (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid is COc1ccccc1-c1nccc(COc2ccc3cc2CC(C(=O)O)Oc2ncnc4sc5c6ccc(F)cc6c6c(Cl)c(ccc6c5c24)O[C@H](CN2CCN(C)CC2)CO3)n1.

What is the InChIKey of (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid?

The InChIKey is CZWSISBFGZVVDT-VNNZMUOVSA-N. The full InChI is InChI=1S/C47H40ClFN6O7S/c1-54-15-17-55(18-16-54)22-30-24-59-29-8-11-35(60-23-28-13-14-50-44(53-28)32-5-3-4-6-36(32)58-2)26(19-29)20-38(47(56)57)62-45-41-40-33-10-12-37(61-30)42(48)39(33)34-21-27(49)7-9-31(34)43(40)63-46(41)52-25-51-45/h3-14,19,21,25,30,38H,15-18,20,22-24H2,1-2H3,(H,56,57)/t30-,38?/m1/s1.

What are the key properties of (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid?

(26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid has a molecular weight of 887.39 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (26R)-32-chloro-4-fluoro-20-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-26-[(4-methylpiperazin-1-yl)methyl]-16,24,27-trioxa-34-thia-12,14-diazaheptacyclo[26.3.1.18,11.119,23.02,7.09,31.010,15]tetratriaconta-1(31),2(7),3,5,8,10(15),11,13,19,21,23(33),28(32),29-tridecaene-17-carboxylic acid is sourced from PubChem (CID 155335684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).