(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

C30H31F3N6O2S — CID 167459220

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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one
SMILESCC[C@H](NC/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(Oc5ccc(C)nc5)c(C)c4)c23)C1)C(F)(F)F
InChIInChI=1S/C30H31F3N6O2S/c1-4-25(30(31,32)33)34-12-5-6-26(40)39-13-11-22-24(16-39)42-29-27(22)28(36-17-37-29)38-20-8-10-23(18(2)14-20)41-21-9-7-19(3)35-15-21/h5-10,14-15,17,25,34H,4,11-13,16H2,1-3H3,(H,36,37,38)/b6-5+/t25-/m0/s1
InChIKeyOSGZRVFVQOZSNP-JOXKVKLASA-N
MW596.68 g/mol
LogP6.61
Rot. Bonds9

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-[[(2S)-1,1,1-trifluorobutan-2-yl]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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one (PubChem CID 167459220) has the molecular formula C30H31F3N6O2S and a molecular weight of 596.68 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-[[(2S)-1,1,1-trifluorobutan-2-yl]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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one
PubChem CID167459220
Molecular FormulaC30H31F3N6O2S
Molecular Weight596.68 g/mol
Exact Mass596.22
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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one
SMILESCC[C@H](NC/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(Oc5ccc(C)nc5)c(C)c4)c23)C1)C(F)(F)F
InChIInChI=1S/C30H31F3N6O2S/c1-4-25(30(31,32)33)34-12-5-6-26(40)39-13-11-22-24(16-39)42-29-27(22)28(36-17-37-29)38-20-8-10-23(18(2)14-20)41-21-9-7-19(3)35-15-21/h5-10,14-15,17,25,34H,4,11-13,16H2,1-3H3,(H,36,37,38)/b6-5+/t25-/m0/s1
InChIKeyOSGZRVFVQOZSNP-JOXKVKLASA-N
XLogP6.61
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one with MolForge

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Related Compounds

5,6-Dimethyl-4-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 127043635
(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-methoxyanilino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 138580838
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
2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)-methylamino]-N-(4-methoxyphenyl)acetamide
CID 16553268
N-(2-methoxy-5-methyl-phenyl)-5-methyl-4-[4-(2-pyridyl)piperazino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 22330687
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25161700
4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5203985
N-[4-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]acetamide
CID 3937636

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-[[(2S)-1,1,1-trifluorobutan-2-yl]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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one (CID 167459220) 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-[[(2S)-1,1,1-trifluorobutan-2-yl]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-[[(2S)-1,1,1-trifluorobutan-2-yl]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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one is CC[C@H](NC/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(Oc5ccc(C)nc5)c(C)c4)c23)C1)C(F)(F)F.
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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one?
The InChIKey is OSGZRVFVQOZSNP-JOXKVKLASA-N. The full InChI is InChI=1S/C30H31F3N6O2S/c1-4-25(30(31,32)33)34-12-5-6-26(40)39-13-11-22-24(16-39)42-29-27(22)28(36-17-37-29)38-20-8-10-23(18(2)14-20)41-21-9-7-19(3)35-15-21/h5-10,14-15,17,25,34H,4,11-13,16H2,1-3H3,(H,36,37,38)/b6-5+/t25-/m0/s1.
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-[[(2S)-1,1,1-trifluorobutan-2-yl]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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one has a molecular weight of 596.68 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]but-2-en-1-one is sourced from PubChem (CID 167459220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).