(E)-4-[(3S)-3-fluoropyrrolidin-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

C30H31FN6O2S — CID 167459346

IUPAC(E)-4-[(3S)-3-fluoropyrrolidin-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/CN3CC[C@H](F)C3)C5)cc2C)cn1
InChIInChI=1S/C30H31FN6O2S/c1-19-14-22(6-8-25(19)39-23-7-5-20(2)32-15-23)35-29-28-24-10-13-37(17-26(24)40-30(28)34-18-33-29)27(38)4-3-11-36-12-9-21(31)16-36/h3-8,14-15,18,21H,9-13,16-17H2,1-2H3,(H,33,34,35)/b4-3+/t21-/m0/s1
InChIKeyGNQXFLUZMMZFIU-SHTLVRLNSA-N
MW558.68 g/mol
LogP5.72
Rot. Bonds7

About (E)-4-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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 167459346) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is (E)-4-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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 CID167459346
Molecular FormulaC30H31FN6O2S
Molecular Weight558.68 g/mol
Exact Mass558.22
IUPAC Name(E)-4-[(3S)-3-fluoropyrrolidin-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/CN3CC[C@H](F)C3)C5)cc2C)cn1
InChIInChI=1S/C30H31FN6O2S/c1-19-14-22(6-8-25(19)39-23-7-5-20(2)32-15-23)35-29-28-24-10-13-37(17-26(24)40-30(28)34-18-33-29)27(38)4-3-11-36-12-9-21(31)16-36/h3-8,14-15,18,21H,9-13,16-17H2,1-2H3,(H,33,34,35)/b4-3+/t21-/m0/s1
InChIKeyGNQXFLUZMMZFIU-SHTLVRLNSA-N
XLogP5.72
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-[(3S)-3-fluoropyrrolidin-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

1-(4-(5-Amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 50942249
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-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 145975616
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
N-[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[(2E)-4-(dimethylamino)but-2-enoyl]-6,7-dihydro-5H-pyrrolo[3',4':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 58116992
US10487092, Example 95
CID 121414395
US10487092, Example 96
CID 121414439
US10487092, Example 116
CID 121414374
US10487092, Example 109
CID 121414406
US10487092, Example 125
CID 121414408

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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 167459346) is (E)-4-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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/CN3CC[C@H](F)C3)C5)cc2C)cn1.
What is the InChIKey of (E)-4-[(3S)-3-fluoropyrrolidin-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 GNQXFLUZMMZFIU-SHTLVRLNSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-19-14-22(6-8-25(19)39-23-7-5-20(2)32-15-23)35-29-28-24-10-13-37(17-26(24)40-30(28)34-18-33-29)27(38)4-3-11-36-12-9-21(31)16-36/h3-8,14-15,18,21H,9-13,16-17H2,1-2H3,(H,33,34,35)/b4-3+/t21-/m0/s1.
What are the key properties of (E)-4-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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 558.68 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3S)-3-fluoropyrrolidin-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 167459346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).