(E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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

C33H36F2N6O3S — CID 167459354

IUPAC(E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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/CNC3CCC(OC(F)F)CC3)C5)cc2C)cn1
InChIInChI=1S/C33H36F2N6O3S/c1-20-16-23(8-12-27(20)43-25-9-5-21(2)37-17-25)40-31-30-26-13-15-41(18-28(26)45-32(30)39-19-38-31)29(42)4-3-14-36-22-6-10-24(11-7-22)44-33(34)35/h3-5,8-9,12,16-17,19,22,24,33,36H,6-7,10-11,13-15,18H2,1-2H3,(H,38,39,40)/b4-3+
InChIKeyRLIOOXXNETVJOC-ONEGZZNKSA-N
MW634.75 g/mol
LogP6.82
Rot. Bonds10

About (E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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-[[4-(difluoromethoxy)cyclohexyl]amino]-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 167459354) has the molecular formula C33H36F2N6O3S and a molecular weight of 634.75 g/mol. Its IUPAC name is (E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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-[[4-(difluoromethoxy)cyclohexyl]amino]-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 CID167459354
Molecular FormulaC33H36F2N6O3S
Molecular Weight634.75 g/mol
Exact Mass634.25
IUPAC Name(E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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/CNC3CCC(OC(F)F)CC3)C5)cc2C)cn1
InChIInChI=1S/C33H36F2N6O3S/c1-20-16-23(8-12-27(20)43-25-9-5-21(2)37-17-25)40-31-30-26-13-15-41(18-28(26)45-32(30)39-19-38-31)29(42)4-3-14-36-22-6-10-24(11-7-22)44-33(34)35/h3-5,8-9,12,16-17,19,22,24,33,36H,6-7,10-11,13-15,18H2,1-2H3,(H,38,39,40)/b4-3+
InChIKeyRLIOOXXNETVJOC-ONEGZZNKSA-N
XLogP6.82
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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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Launch Full Analysis

Related Compounds

(E)-4-(7-azabicyclo[2.2.1]heptan-7-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 172518023
(E)-4-(diethylamino)-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 167459094
(E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-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 167459297
(E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one
CID 167459227
(E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)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 167459235
4-(dimethylamino)-1-[3-(4-fluoro-3-methylanilino)-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 66877500
(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one
CID 68716400
(E)-1-[3-(4-chloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(methylamino)but-2-en-1-one
CID 143544984
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylpiperidin-1-yl)but-2-en-1-one
CID 66877451
ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate
CID 58116891
(E)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 70806936
1-[3-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 66877663

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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-[[4-(difluoromethoxy)cyclohexyl]amino]-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 167459354) is (E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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-[[4-(difluoromethoxy)cyclohexyl]amino]-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-[[4-(difluoromethoxy)cyclohexyl]amino]-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/CNC3CCC(OC(F)F)CC3)C5)cc2C)cn1.
What is the InChIKey of (E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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 RLIOOXXNETVJOC-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H36F2N6O3S/c1-20-16-23(8-12-27(20)43-25-9-5-21(2)37-17-25)40-31-30-26-13-15-41(18-28(26)45-32(30)39-19-38-31)29(42)4-3-14-36-22-6-10-24(11-7-22)44-33(34)35/h3-5,8-9,12,16-17,19,22,24,33,36H,6-7,10-11,13-15,18H2,1-2H3,(H,38,39,40)/b4-3+.
What are the key properties of (E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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-[[4-(difluoromethoxy)cyclohexyl]amino]-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 634.75 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-(difluoromethoxy)cyclohexyl]amino]-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 167459354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).