5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile

C31H37FN8O4 — CID 138514428

IUPAC5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)C(C)O)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C)C[C@@H]1C
InChIInChI=1S/C31H37FN8O4/c1-19-16-38(3)11-12-40(19)25-7-6-23(14-28(25)43-4)36-31-35-18-34-29(37-31)21-5-8-26(22(13-21)15-33)44-27-9-10-39(17-24(27)32)30(42)20(2)41/h5-8,13-14,18-20,24,27,41H,9-12,16-17H2,1-4H3,(H,34,35,36,37)/t19-,20?,24+,27-/m0/s1
InChIKeyQYECLBIGLCTRAG-XQADYIPKSA-N
MW604.69 g/mol
LogP3.00
Rot. Bonds8

About 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile

5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 138514428) has the molecular formula C31H37FN8O4 and a molecular weight of 604.69 g/mol. Its IUPAC name is 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
PubChem CID138514428
Molecular FormulaC31H37FN8O4
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Name5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)C(C)O)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C)C[C@@H]1C
InChIInChI=1S/C31H37FN8O4/c1-19-16-38(3)11-12-40(19)25-7-6-23(14-28(25)43-4)36-31-35-18-34-29(37-31)21-5-8-26(22(13-21)15-33)44-27-9-10-39(17-24(27)32)30(42)20(2)41/h5-8,13-14,18-20,24,27,41H,9-12,16-17H2,1-4H3,(H,34,35,36,37)/t19-,20?,24+,27-/m0/s1
InChIKeyQYECLBIGLCTRAG-XQADYIPKSA-N
XLogP3.00
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile with MolForge

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Related Compounds

5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 118979855
2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 118979293
5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
CID 135276767
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121246819
2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121247061
5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 118979907
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979052
5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 118979158
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980622
2-[3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353747
2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 121249313
5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 139353578

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile (CID 138514428) is 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile is COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)C(C)O)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C)C[C@@H]1C.
What is the InChIKey of 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is QYECLBIGLCTRAG-XQADYIPKSA-N. The full InChI is InChI=1S/C31H37FN8O4/c1-19-16-38(3)11-12-40(19)25-7-6-23(14-28(25)43-4)36-31-35-18-34-29(37-31)21-5-8-26(22(13-21)15-33)44-27-9-10-39(17-24(27)32)30(42)20(2)41/h5-8,13-14,18-20,24,27,41H,9-12,16-17H2,1-4H3,(H,34,35,36,37)/t19-,20?,24+,27-/m0/s1.
What are the key properties of 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?
5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 604.69 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 138514428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).