(E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one

C34H37F3N6O3S — CID 167459166

IUPAC(E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CNC3CCC(OCC(F)(F)F)CC3)C5)cc2C)cn1
InChIInChI=1S/C34H37F3N6O3S/c1-21-16-24(8-12-28(21)46-26-9-5-22(2)39-17-26)42-32-31-27-13-15-43(18-29(27)47-33(31)41-20-40-32)30(44)4-3-14-38-23-6-10-25(11-7-23)45-19-34(35,36)37/h3-5,8-9,12,16-17,20,23,25,38H,6-7,10-11,13-15,18-19H2,1-2H3,(H,40,41,42)/b4-3+
InChIKeyHGCOSUMXEXYYNB-ONEGZZNKSA-N
MW666.77 g/mol
LogP7.16
Rot. Bonds10

About (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one

(E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one (PubChem CID 167459166) has the molecular formula C34H37F3N6O3S and a molecular weight of 666.77 g/mol. Its IUPAC name is (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one
PubChem CID167459166
Molecular FormulaC34H37F3N6O3S
Molecular Weight666.77 g/mol
Exact Mass666.26
IUPAC Name(E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CNC3CCC(OCC(F)(F)F)CC3)C5)cc2C)cn1
InChIInChI=1S/C34H37F3N6O3S/c1-21-16-24(8-12-28(21)46-26-9-5-22(2)39-17-26)42-32-31-27-13-15-43(18-29(27)47-33(31)41-20-40-32)30(44)4-3-14-38-23-6-10-25(11-7-23)45-19-34(35,36)37/h3-5,8-9,12,16-17,20,23,25,38H,6-7,10-11,13-15,18-19H2,1-2H3,(H,40,41,42)/b4-3+
InChIKeyHGCOSUMXEXYYNB-ONEGZZNKSA-N
XLogP7.16
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one with MolForge

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Related Compounds

(NE)-N-[6-[(1-pyrimidin-4-ylpiperidin-4-yl)amino]-2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene]hydroxylamine
CID 137635028
4-(4-fluoro-2-propan-2-yloxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 138580921
5-methyl-N-(1-methylpiperidin-4-yl)-4-[[2-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413340
4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91618226
4-[4-fluoro-2-(4,4,4-trifluorobutan-2-yloxy)anilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91808121
N-[(2-methoxyphenyl)methyl]-1-{8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl}piperidine-4-carboxamide
CID 27371902
4-[4-Fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182444
4-[4-Fluoro-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182491
4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methyl-N-(1-methylpiperidin-4-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 53375120
1-[4-[5-[[5-Thieno[3,2-b]pyridin-7-ylsulfanyl-3-[2-(trifluoromethyl)phenoxy]pyridin-2-yl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
CID 57742632
1-[4-[2-[[5-Thieno[3,2-b]pyridin-7-ylsulfanyl-3-[2-(trifluoromethyl)phenoxy]pyridin-2-yl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 57742728
4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413015

Frequently Asked Questions

What is the IUPAC name of (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one?
The IUPAC name of (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one (CID 167459166) is (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one.
What is the SMILES notation for (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one?
The canonical SMILES for (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one is Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CNC3CCC(OCC(F)(F)F)CC3)C5)cc2C)cn1.
What is the InChIKey of (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one?
The InChIKey is HGCOSUMXEXYYNB-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H37F3N6O3S/c1-21-16-24(8-12-28(21)46-26-9-5-22(2)39-17-26)42-32-31-27-13-15-43(18-29(27)47-33(31)41-20-40-32)30(44)4-3-14-38-23-6-10-25(11-7-23)45-19-34(35,36)37/h3-5,8-9,12,16-17,20,23,25,38H,6-7,10-11,13-15,18-19H2,1-2H3,(H,40,41,42)/b4-3+.
What are the key properties of (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one?
(E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one has a molecular weight of 666.77 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]-4-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-en-1-one is sourced from PubChem (CID 167459166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).