2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate

C54H61F2N7O10 — CID 158469726

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)CCCCOCCOCCCNC(=O)c1ccc(C(=O)[O-])c(-c2c3cc(F)c(=[N+]4CCC4)cc-3oc3cc(N4CCC4)c(F)cc23)c1
InChIInChI=1S/C54H61F2N7O10/c1-68-47-25-33(24-35-32-60-54(58)61-51(35)57)26-48(69-2)50(47)72-21-6-4-11-36(64)10-3-5-19-70-22-23-71-20-7-14-59-52(65)34-12-13-37(53(66)67)38(27-34)49-39-28-41(55)43(62-15-8-16-62)30-45(39)73-46-31-44(63-17-9-18-63)42(56)29-40(46)49/h12-13,25-32H,3-11,14-24H2,1-2H3,(H5-,57,58,59,60,61,65,66,67)
InChIKeyHGEXXHHJQJPNPY-UHFFFAOYSA-N
MW1006.12 g/mol
LogP5.94
Rot. Bonds26

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate (PubChem CID 158469726) has the molecular formula C54H61F2N7O10 and a molecular weight of 1006.12 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate
PubChem CID158469726
Molecular FormulaC54H61F2N7O10
Molecular Weight1006.12 g/mol
Exact Mass1005.44
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)CCCCOCCOCCCNC(=O)c1ccc(C(=O)[O-])c(-c2c3cc(F)c(=[N+]4CCC4)cc-3oc3cc(N4CCC4)c(F)cc23)c1
InChIInChI=1S/C54H61F2N7O10/c1-68-47-25-33(24-35-32-60-54(58)61-51(35)57)26-48(69-2)50(47)72-21-6-4-11-36(64)10-3-5-19-70-22-23-71-20-7-14-59-52(65)34-12-13-37(53(66)67)38(27-34)49-39-28-41(55)43(62-15-8-16-62)30-45(39)73-46-31-44(63-17-9-18-63)42(56)29-40(46)49/h12-13,25-32H,3-11,14-24H2,1-2H3,(H5-,57,58,59,60,61,65,66,67)
InChIKeyHGEXXHHJQJPNPY-UHFFFAOYSA-N
XLogP5.94
TPSA229.66 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.12
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate (CID 158469726) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)CCCCOCCOCCCNC(=O)c1ccc(C(=O)[O-])c(-c2c3cc(F)c(=[N+]4CCC4)cc-3oc3cc(N4CCC4)c(F)cc23)c1.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate?
The InChIKey is HGEXXHHJQJPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61F2N7O10/c1-68-47-25-33(24-35-32-60-54(58)61-51(35)57)26-48(69-2)50(47)72-21-6-4-11-36(64)10-3-5-19-70-22-23-71-20-7-14-59-52(65)34-12-13-37(53(66)67)38(27-34)49-39-28-41(55)43(62-15-8-16-62)30-45(39)73-46-31-44(63-17-9-18-63)42(56)29-40(46)49/h12-13,25-32H,3-11,14-24H2,1-2H3,(H5-,57,58,59,60,61,65,66,67).
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate has a molecular weight of 1006.12 g/mol, XLogP of 5.94, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[3-[2-[9-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-5-oxononoxy]ethoxy]propylcarbamoyl]benzoate is sourced from PubChem (CID 158469726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).