(E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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

C33H36FN5O3S — CID 172518015

IUPAC(E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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/CC3CCCC(F)(CO)C3)C5)cc2C)cn1
InChIInChI=1S/C33H36FN5O3S/c1-21-15-24(9-11-27(21)42-25-10-8-22(2)35-17-25)38-31-30-26-12-14-39(18-28(26)43-32(30)37-20-36-31)29(41)7-3-5-23-6-4-13-33(34,16-23)19-40/h3,7-11,15,17,20,23,40H,4-6,12-14,16,18-19H2,1-2H3,(H,36,37,38)/b7-3+
InChIKeyOYVPZKWYGHRUTC-XVNBXDOJSA-N
MW601.75 g/mol
LogP6.96
Rot. Bonds8

About (E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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)cyclohexyl]-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 172518015) has the molecular formula C33H36FN5O3S and a molecular weight of 601.75 g/mol. Its IUPAC name is (E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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)cyclohexyl]-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 CID172518015
Molecular FormulaC33H36FN5O3S
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name(E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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/CC3CCCC(F)(CO)C3)C5)cc2C)cn1
InChIInChI=1S/C33H36FN5O3S/c1-21-15-24(9-11-27(21)42-25-10-8-22(2)35-17-25)38-31-30-26-12-14-39(18-28(26)43-32(30)37-20-36-31)29(41)7-3-5-23-6-4-13-33(34,16-23)19-40/h3,7-11,15,17,20,23,40H,4-6,12-14,16,18-19H2,1-2H3,(H,36,37,38)/b7-3+
InChIKeyOYVPZKWYGHRUTC-XVNBXDOJSA-N
XLogP6.96
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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)cyclohexyl]-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)cyclohexyl]-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 172518015) is (E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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)cyclohexyl]-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)cyclohexyl]-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/CC3CCCC(F)(CO)C3)C5)cc2C)cn1.
What is the InChIKey of (E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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 OYVPZKWYGHRUTC-XVNBXDOJSA-N. The full InChI is InChI=1S/C33H36FN5O3S/c1-21-15-24(9-11-27(21)42-25-10-8-22(2)35-17-25)38-31-30-26-12-14-39(18-28(26)43-32(30)37-20-36-31)29(41)7-3-5-23-6-4-13-33(34,16-23)19-40/h3,7-11,15,17,20,23,40H,4-6,12-14,16,18-19H2,1-2H3,(H,36,37,38)/b7-3+.
What are the key properties of (E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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)cyclohexyl]-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 601.75 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-fluoro-3-(hydroxymethyl)cyclohexyl]-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 172518015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).