2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate

C28H28FN5O5S — CID 163868573

IUPAC2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCOc1cc2nc(NCc3ccc(C)cc3OC)n3nc(CCOS(=O)(=O)c4ccc(C)cc4)nc3c2cc1F
InChIInChI=1S/C28H28FN5O5S/c1-17-6-9-20(10-7-17)40(35,36)39-12-11-26-32-27-21-14-22(29)25(38-4)15-23(21)31-28(34(27)33-26)30-16-19-8-5-18(2)13-24(19)37-3/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31)
InChIKeyPIUCZTCZXRLEBI-UHFFFAOYSA-N
MW565.63 g/mol
LogP4.61
Rot. Bonds10

About 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate

2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 163868573) has the molecular formula C28H28FN5O5S and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID163868573
Molecular FormulaC28H28FN5O5S
Molecular Weight565.63 g/mol
Exact Mass565.18
IUPAC Name2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCOc1cc2nc(NCc3ccc(C)cc3OC)n3nc(CCOS(=O)(=O)c4ccc(C)cc4)nc3c2cc1F
InChIInChI=1S/C28H28FN5O5S/c1-17-6-9-20(10-7-17)40(35,36)39-12-11-26-32-27-21-14-22(29)25(38-4)15-23(21)31-28(34(27)33-26)30-16-19-8-5-18(2)13-24(19)37-3/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31)
InChIKeyPIUCZTCZXRLEBI-UHFFFAOYSA-N
XLogP4.61
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate (CID 163868573) is 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate is COc1cc2nc(NCc3ccc(C)cc3OC)n3nc(CCOS(=O)(=O)c4ccc(C)cc4)nc3c2cc1F.
What is the InChIKey of 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is PIUCZTCZXRLEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5S/c1-17-6-9-20(10-7-17)40(35,36)39-12-11-26-32-27-21-14-22(29)25(38-4)15-23(21)31-28(34(27)33-26)30-16-19-8-5-18(2)13-24(19)37-3/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31).
What are the key properties of 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate?
2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 565.63 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 163868573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).