3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

C26H26FN7O3S — CID 172503297

IUPAC3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILES[2H]C([2H])([2H])CC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(-c2cnc(N=S(C)(C)=O)cn2)c1OC
InChIInChI=1S/C26H26FN7O3S/c1-5-22(35)18-13-30-24(33-23-10-9-16(27)12-29-23)11-20(18)32-19-8-6-7-17(26(19)37-2)21-14-31-25(15-28-21)34-38(3,4)36/h6-15H,5H2,1-4H3,(H2,29,30,32,33)/i1D3
InChIKeyCLPJGRWIUNDJEF-FIBGUPNXSA-N
MW538.62 g/mol
LogP5.52
Rot. Bonds10

About 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one

3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (PubChem CID 172503297) has the molecular formula C26H26FN7O3S and a molecular weight of 538.62 g/mol. Its IUPAC name is 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
PubChem CID172503297
Molecular FormulaC26H26FN7O3S
Molecular Weight538.62 g/mol
Exact Mass538.20
IUPAC Name3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one
SMILES[2H]C([2H])([2H])CC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(-c2cnc(N=S(C)(C)=O)cn2)c1OC
InChIInChI=1S/C26H26FN7O3S/c1-5-22(35)18-13-30-24(33-23-10-9-16(27)12-29-23)11-20(18)32-19-8-6-7-17(26(19)37-2)21-14-31-25(15-28-21)34-38(3,4)36/h6-15H,5H2,1-4H3,(H2,29,30,32,33)/i1D3
InChIKeyCLPJGRWIUNDJEF-FIBGUPNXSA-N
XLogP5.52
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one
CID 172503288
N-[5-acetyl-4-[3-(5-fluoro-2-pyridinyl)-2-methoxyanilino]-2-pyridinyl]cyclopropanecarboxamide
CID 166492549
6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide
CID 163387397
N-[4-(2-methoxy-3-pyrazin-2-ylanilino)-5-propanoyl-2-pyridinyl]cyclopropanecarboxamide
CID 170318082
6-chloro-N-ethoxy-4-[3-(5-fluoro-2-pyridinyl)-2-methoxyanilino]pyridine-3-carboxamide
CID 163387350
1-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]-4-[2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]-3-pyridinyl]propan-1-one
CID 170207359
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166799134
6-[(5-cyano-1-methylpyrazol-3-yl)amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 166492849
4-[(1-ethyl-7-methoxyindazol-6-yl)amino]-6-[(5-fluoro-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437051
1-[6-[(5-ethoxy-1-methylpyrazol-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170209132
N-[4-[3-(3-dimethylphosphanylphenyl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]-2-methylpropanamide
CID 166171017
1,1,1,3,3-pentafluoro-3-[5-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]pyrazin-2-yl]propane-2-sulfonic acid
CID 167438059

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The IUPAC name of 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one (CID 172503297) is 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is [2H]C([2H])([2H])CC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(-c2cnc(N=S(C)(C)=O)cn2)c1OC.
What is the InChIKey of 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
The InChIKey is CLPJGRWIUNDJEF-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H26FN7O3S/c1-5-22(35)18-13-30-24(33-23-10-9-16(27)12-29-23)11-20(18)32-19-8-6-7-17(26(19)37-2)21-14-31-25(15-28-21)34-38(3,4)36/h6-15H,5H2,1-4H3,(H2,29,30,32,33)/i1D3.
What are the key properties of 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one?
3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one has a molecular weight of 538.62 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-1-[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-6-[(5-fluoro-2-pyridinyl)amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 172503297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).