4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid

C46H35ClF5N5O5P+ — CID 158589293

IUPAC4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid
SMILESNc1nc(Cl)cc(OCc2ccc(CCC(=O)c3c(F)c(F)c(C(=O)O)c(C4=C5C=CC(=[N+]6CC(F)C6)C=C5P(=O)(c5ccccc5)c5cc(N6CC(F)C6)ccc54)c3F)cc2)n1
InChIInChI=1S/C46H34ClF5N5O5P/c47-36-18-37(55-46(53)54-36)62-23-25-8-6-24(7-9-25)10-15-33(58)39-42(50)40(41(45(59)60)44(52)43(39)51)38-31-13-11-28(56-19-26(48)20-56)16-34(31)63(61,30-4-2-1-3-5-30)35-17-29(12-14-32(35)38)57-21-27(49)22-57/h1-9,11-14,16-18,26-27H,10,15,19-23H2,(H2-,53,54,55,59,60)/p+1
InChIKeyUTEVRWPPYIEMFG-UHFFFAOYSA-O
MW899.23 g/mol
LogP7.77
Rot. Bonds11

About 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid

4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid (PubChem CID 158589293) has the molecular formula C46H35ClF5N5O5P+ and a molecular weight of 899.23 g/mol. Its IUPAC name is 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid
PubChem CID158589293
Molecular FormulaC46H35ClF5N5O5P+
Molecular Weight899.23 g/mol
Exact Mass898.20
IUPAC Name4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid
SMILESNc1nc(Cl)cc(OCc2ccc(CCC(=O)c3c(F)c(F)c(C(=O)O)c(C4=C5C=CC(=[N+]6CC(F)C6)C=C5P(=O)(c5ccccc5)c5cc(N6CC(F)C6)ccc54)c3F)cc2)n1
InChIInChI=1S/C46H34ClF5N5O5P/c47-36-18-37(55-46(53)54-36)62-23-25-8-6-24(7-9-25)10-15-33(58)39-42(50)40(41(45(59)60)44(52)43(39)51)38-31-13-11-28(56-19-26(48)20-56)16-34(31)63(61,30-4-2-1-3-5-30)35-17-29(12-14-32(35)38)57-21-27(49)22-57/h1-9,11-14,16-18,26-27H,10,15,19-23H2,(H2-,53,54,55,59,60)/p+1
InChIKeyUTEVRWPPYIEMFG-UHFFFAOYSA-O
XLogP7.77
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.23
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid?
The IUPAC name of 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid (CID 158589293) is 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid?
The canonical SMILES for 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid is Nc1nc(Cl)cc(OCc2ccc(CCC(=O)c3c(F)c(F)c(C(=O)O)c(C4=C5C=CC(=[N+]6CC(F)C6)C=C5P(=O)(c5ccccc5)c5cc(N6CC(F)C6)ccc54)c3F)cc2)n1.
What is the InChIKey of 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid?
The InChIKey is UTEVRWPPYIEMFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H34ClF5N5O5P/c47-36-18-37(55-46(53)54-36)62-23-25-8-6-24(7-9-25)10-15-33(58)39-42(50)40(41(45(59)60)44(52)43(39)51)38-31-13-11-28(56-19-26(48)20-56)16-34(31)63(61,30-4-2-1-3-5-30)35-17-29(12-14-32(35)38)57-21-27(49)22-57/h1-9,11-14,16-18,26-27H,10,15,19-23H2,(H2-,53,54,55,59,60)/p+1.
What are the key properties of 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid?
4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid has a molecular weight of 899.23 g/mol, XLogP of 7.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid is sourced from PubChem (CID 158589293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).