(E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one

C30H31FN6O3S — CID 167459360

IUPAC(E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CN3CC(F)(CO)C3)C5)cc2C)cn1
InChIInChI=1S/C30H31FN6O3S/c1-19-12-21(6-8-24(19)40-22-7-5-20(2)32-13-22)35-28-27-23-9-11-37(14-25(23)41-29(27)34-18-33-28)26(39)4-3-10-36-15-30(31,16-36)17-38/h3-8,12-13,18,38H,9-11,14-17H2,1-2H3,(H,33,34,35)/b4-3+
InChIKeyXKXCBKBQUMRCPX-ONEGZZNKSA-N
MW574.68 g/mol
LogP4.70
Rot. Bonds8

About (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one

(E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one (PubChem CID 167459360) has the molecular formula C30H31FN6O3S and a molecular weight of 574.68 g/mol. Its IUPAC name is (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one
PubChem CID167459360
Molecular FormulaC30H31FN6O3S
Molecular Weight574.68 g/mol
Exact Mass574.22
IUPAC Name(E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CN3CC(F)(CO)C3)C5)cc2C)cn1
InChIInChI=1S/C30H31FN6O3S/c1-19-12-21(6-8-24(19)40-22-7-5-20(2)32-13-22)35-28-27-23-9-11-37(14-25(23)41-29(27)34-18-33-28)26(39)4-3-10-36-15-30(31,16-36)17-38/h3-8,12-13,18,38H,9-11,14-17H2,1-2H3,(H,33,34,35)/b4-3+
InChIKeyXKXCBKBQUMRCPX-ONEGZZNKSA-N
XLogP4.70
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one?
The IUPAC name of (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one (CID 167459360) is (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one.
What is the SMILES notation for (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one?
The canonical SMILES for (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one is Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CN3CC(F)(CO)C3)C5)cc2C)cn1.
What is the InChIKey of (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one?
The InChIKey is XKXCBKBQUMRCPX-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H31FN6O3S/c1-19-12-21(6-8-24(19)40-22-7-5-20(2)32-13-22)35-28-27-23-9-11-37(14-25(23)41-29(27)34-18-33-28)26(39)4-3-10-36-15-30(31,16-36)17-38/h3-8,12-13,18,38H,9-11,14-17H2,1-2H3,(H,33,34,35)/b4-3+.
What are the key properties of (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one?
(E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one has a molecular weight of 574.68 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-[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]but-2-en-1-one is sourced from PubChem (CID 167459360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).