(E)-4-[3-fluoro-3-(hydroxymethyl)piperidin-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

C32H35FN6O3S — CID 167459067

IUPAC(E)-4-[3-fluoro-3-(hydroxymethyl)piperidin-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/CN3CCCC(F)(CO)C3)C5)cc2C)cn1
InChIInChI=1S/C32H35FN6O3S/c1-21-15-23(7-9-26(21)42-24-8-6-22(2)34-16-24)37-30-29-25-10-14-39(17-27(25)43-31(29)36-20-35-30)28(41)5-3-12-38-13-4-11-32(33,18-38)19-40/h3,5-9,15-16,20,40H,4,10-14,17-19H2,1-2H3,(H,35,36,37)/b5-3+
InChIKeyCHJTURHQJUGHGG-HWKANZROSA-N
MW602.74 g/mol
LogP5.48
Rot. Bonds8

About (E)-4-[3-fluoro-3-(hydroxymethyl)piperidin-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)piperidin-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 167459067) has the molecular formula C32H35FN6O3S and a molecular weight of 602.74 g/mol. Its IUPAC name is (E)-4-[3-fluoro-3-(hydroxymethyl)piperidin-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)piperidin-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 CID167459067
Molecular FormulaC32H35FN6O3S
Molecular Weight602.74 g/mol
Exact Mass602.25
IUPAC Name(E)-4-[3-fluoro-3-(hydroxymethyl)piperidin-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/CN3CCCC(F)(CO)C3)C5)cc2C)cn1
InChIInChI=1S/C32H35FN6O3S/c1-21-15-23(7-9-26(21)42-24-8-6-22(2)34-16-24)37-30-29-25-10-14-39(17-27(25)43-31(29)36-20-35-30)28(41)5-3-12-38-13-4-11-32(33,18-38)19-40/h3,5-9,15-16,20,40H,4,10-14,17-19H2,1-2H3,(H,35,36,37)/b5-3+
InChIKeyCHJTURHQJUGHGG-HWKANZROSA-N
XLogP5.48
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 55.48
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)piperidin-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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Related Compounds

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-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413015
N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413155
4-(4-fluoro-2-piperidin-3-yloxyanilino)-N-[(2-hydroxycyclohexyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413221
(E)-1-(4-ethylpiperazin-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]prop-2-en-1-one
CID 89053092
(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
Fluoro 2-[[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]methyl]prop-2-enoate
CID 167459185
(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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one
CID 167459220
(E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one
CID 167459277
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]butan-1-one
CID 167459293
(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-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]but-2-en-1-one
CID 167459299
(E)-4-[(3S)-3-fluoro-4-[[[(E)-4-[3-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]methyl]pyrrolidin-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 167459335

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-fluoro-3-(hydroxymethyl)piperidin-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)piperidin-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 167459067) is (E)-4-[3-fluoro-3-(hydroxymethyl)piperidin-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)piperidin-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)piperidin-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/CN3CCCC(F)(CO)C3)C5)cc2C)cn1.
What is the InChIKey of (E)-4-[3-fluoro-3-(hydroxymethyl)piperidin-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 CHJTURHQJUGHGG-HWKANZROSA-N. The full InChI is InChI=1S/C32H35FN6O3S/c1-21-15-23(7-9-26(21)42-24-8-6-22(2)34-16-24)37-30-29-25-10-14-39(17-27(25)43-31(29)36-20-35-30)28(41)5-3-12-38-13-4-11-32(33,18-38)19-40/h3,5-9,15-16,20,40H,4,10-14,17-19H2,1-2H3,(H,35,36,37)/b5-3+.
What are the key properties of (E)-4-[3-fluoro-3-(hydroxymethyl)piperidin-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)piperidin-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 602.74 g/mol, XLogP of 5.48, 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)piperidin-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 167459067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).