tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate

C33H40FN7O3 — CID 118981314

IUPACtert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)CC4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C33H40FN7O3/c1-21-16-25(7-8-26(21)22-10-13-40(5)14-11-22)38-31-37-20-36-30(39-31)23-6-9-28(24(17-23)18-35)43-29-12-15-41(19-27(29)34)32(42)44-33(2,3)4/h6-9,16-17,20,22,27,29H,10-15,19H2,1-5H3,(H,36,37,38,39)/t27?,29-/m0/s1
InChIKeyGSWDBZCEZUWCCT-ACEFPKFPSA-N
MW601.73 g/mol
LogP6.00
Rot. Bonds6

About tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate

tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (PubChem CID 118981314) has the molecular formula C33H40FN7O3 and a molecular weight of 601.73 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
PubChem CID118981314
Molecular FormulaC33H40FN7O3
Molecular Weight601.73 g/mol
Exact Mass601.32
IUPAC Nametert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)CC4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C33H40FN7O3/c1-21-16-25(7-8-26(21)22-10-13-40(5)14-11-22)38-31-37-20-36-30(39-31)23-6-9-28(24(17-23)18-35)43-29-12-15-41(19-27(29)34)32(42)44-33(2,3)4/h6-9,16-17,20,22,27,29H,10-15,19H2,1-5H3,(H,36,37,38,39)/t27?,29-/m0/s1
InChIKeyGSWDBZCEZUWCCT-ACEFPKFPSA-N
XLogP6.00
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

2-[(3R)-3-fluoro-1-(2-methoxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 145052456
tert-butyl (3S,4S)-4-[2-cyano-4-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 138514452
tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 121249117
tert-butyl 4-[4-[[4-[3-cyano-4-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate;2-[(4S)-3,3-difluoro-1-formylpiperidin-4-yl]oxy-5-[4-(3-methyl-4-piperidin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 131747056
2-[(3R,4S)-3-fluoro-1-(5-methyl-4H-pyrazole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
CID 158215641
tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 121249341
5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 145052526
5-[4-[(1-tert-butylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118979125
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]benzonitrile;2-[(3R,4S)-3-fluoro-1-(1-methyltriazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
CID 161100077
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
tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate
CID 118980015
tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 140792799

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (CID 118981314) is tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)CC4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
The InChIKey is GSWDBZCEZUWCCT-ACEFPKFPSA-N. The full InChI is InChI=1S/C33H40FN7O3/c1-21-16-25(7-8-26(21)22-10-13-40(5)14-11-22)38-31-37-20-36-30(39-31)23-6-9-28(24(17-23)18-35)43-29-12-15-41(19-27(29)34)32(42)44-33(2,3)4/h6-9,16-17,20,22,27,29H,10-15,19H2,1-5H3,(H,36,37,38,39)/t27?,29-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?
tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate has a molecular weight of 601.73 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-cyano-4-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118981314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).