tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate

C27H27F2N5O3 — CID 150935216

IUPACtert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C27H27F2N5O3/c1-26(2,3)37-25(35)34-14-12-23(27(28,29)17-34)36-22-10-9-18(15-19(22)16-30)21-11-13-31-24(33-21)32-20-7-5-4-6-8-20/h4-11,13,15,23H,12,14,17H2,1-3H3,(H,31,32,33)
InChIKeyLGWNFSDEVSFQOG-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 150935216) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
PubChem CID150935216
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Nametert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C27H27F2N5O3/c1-26(2,3)37-25(35)34-14-12-23(27(28,29)17-34)36-22-10-9-18(15-19(22)16-30)21-11-13-31-24(33-21)32-20-7-5-4-6-8-20/h4-11,13,15,23H,12,14,17H2,1-3H3,(H,31,32,33)
InChIKeyLGWNFSDEVSFQOG-UHFFFAOYSA-N
XLogP5.78
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 138576545
tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 138561068
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138576864
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 138576476
tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 138576506
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[2-[(5,6-dimethoxy-2-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 175026627
2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[3-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 152628706
tert-butyl (3R)-3-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 70912815
sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
CID 121249110
tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 138576582
2-[3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138576713
4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
CID 77283069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 150935216) is tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2C#N)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is LGWNFSDEVSFQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-26(2,3)37-25(35)34-14-12-23(27(28,29)17-34)36-22-10-9-18(15-19(22)16-30)21-11-13-31-24(33-21)32-20-7-5-4-6-8-20/h4-11,13,15,23H,12,14,17H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 507.54 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 150935216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).