fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate

C26H24FN5O3S — CID 167459185

IUPACfluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate
SMILESC=C(CN1CCc2c(sc3ncnc(Nc4ccc(Oc5ccc(C)nc5)c(C)c4)c23)C1)C(=O)OF
InChIInChI=1S/C26H24FN5O3S/c1-15-10-18(5-7-21(15)34-19-6-4-17(3)28-11-19)31-24-23-20-8-9-32(12-16(2)26(33)35-27)13-22(20)36-25(23)30-14-29-24/h4-7,10-11,14H,2,8-9,12-13H2,1,3H3,(H,29,30,31)
InChIKeyCEAJKHAFMANURI-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.58
Rot. Bonds7

About fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate

fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate (PubChem CID 167459185) has the molecular formula C26H24FN5O3S and a molecular weight of 505.58 g/mol. Its IUPAC name is fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namefluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate
PubChem CID167459185
Molecular FormulaC26H24FN5O3S
Molecular Weight505.58 g/mol
Exact Mass505.16
IUPAC Namefluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate
SMILESC=C(CN1CCc2c(sc3ncnc(Nc4ccc(Oc5ccc(C)nc5)c(C)c4)c23)C1)C(=O)OF
InChIInChI=1S/C26H24FN5O3S/c1-15-10-18(5-7-21(15)34-19-6-4-17(3)28-11-19)31-24-23-20-8-9-32(12-16(2)26(33)35-27)13-22(20)36-25(23)30-14-29-24/h4-7,10-11,14H,2,8-9,12-13H2,1,3H3,(H,29,30,31)
InChIKeyCEAJKHAFMANURI-UHFFFAOYSA-N
XLogP5.58
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate?
The IUPAC name of fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate (CID 167459185) is fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate.
What is the SMILES notation for fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate?
The canonical SMILES for fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate is C=C(CN1CCc2c(sc3ncnc(Nc4ccc(Oc5ccc(C)nc5)c(C)c4)c23)C1)C(=O)OF.
What is the InChIKey of fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate?
The InChIKey is CEAJKHAFMANURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3S/c1-15-10-18(5-7-21(15)34-19-6-4-17(3)28-11-19)31-24-23-20-8-9-32(12-16(2)26(33)35-27)13-22(20)36-25(23)30-14-29-24/h4-7,10-11,14H,2,8-9,12-13H2,1,3H3,(H,29,30,31).
What are the key properties of fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate?
fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate has a molecular weight of 505.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methyl]prop-2-enoate is sourced from PubChem (CID 167459185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).