(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

C32H34N6O2S — CID 172518023

IUPAC(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
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CN3C4CCC3CC4)C5)cc2C)cn1
InChIInChI=1S/C32H34N6O2S/c1-20-16-22(6-12-27(20)40-25-11-5-21(2)33-17-25)36-31-30-26-13-15-37(18-28(26)41-32(30)35-19-34-31)29(39)4-3-14-38-23-7-8-24(38)10-9-23/h3-6,11-12,16-17,19,23-24H,7-10,13-15,18H2,1-2H3,(H,34,35,36)/b4-3+
InChIKeyHQBJJGUOJZJJDS-ONEGZZNKSA-N
MW566.73 g/mol
LogP6.31
Rot. Bonds7

About (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

(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 (PubChem CID 172518023) has the molecular formula C32H34N6O2S and a molecular weight of 566.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172518023
Molecular FormulaC32H34N6O2S
Molecular Weight566.73 g/mol
Exact Mass566.25
IUPAC Name(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
SMILESCc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CN3C4CCC3CC4)C5)cc2C)cn1
InChIInChI=1S/C32H34N6O2S/c1-20-16-22(6-12-27(20)40-25-11-5-21(2)33-17-25)36-31-30-26-13-15-37(18-28(26)41-32(30)35-19-34-31)29(39)4-3-14-38-23-7-8-24(38)10-9-23/h3-6,11-12,16-17,19,23-24H,7-10,13-15,18H2,1-2H3,(H,34,35,36)/b4-3+
InChIKeyHQBJJGUOJZJJDS-ONEGZZNKSA-N
XLogP6.31
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[[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
(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-(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-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
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
(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
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
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
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-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-dimethylmorpholin-4-yl)but-2-en-1-one
CID 59587028
(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-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]but-2-en-1-one
CID 58116826

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)/C=C/CN3C4CCC3CC4)C5)cc2C)cn1.
What is the InChIKey of (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?
The InChIKey is HQBJJGUOJZJJDS-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H34N6O2S/c1-20-16-22(6-12-27(20)40-25-11-5-21(2)33-17-25)36-31-30-26-13-15-37(18-28(26)41-32(30)35-19-34-31)29(39)4-3-14-38-23-7-8-24(38)10-9-23/h3-6,11-12,16-17,19,23-24H,7-10,13-15,18H2,1-2H3,(H,34,35,36)/b4-3+.
What are the key properties of (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?
(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 has a molecular weight of 566.73 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172518023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).