5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile

C20H23F2N5O — CID 138562234

IUPAC5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile
SMILESCC(C)(C)N1CCC(Oc2ccc(-c3cc(N)ncn3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C20H23F2N5O/c1-19(2,3)27-7-6-17(20(21,22)11-27)28-16-5-4-13(8-14(16)10-23)15-9-18(24)26-12-25-15/h4-5,8-9,12,17H,6-7,11H2,1-3H3,(H2,24,25,26)
InChIKeyVDPQHSPSMBLQJN-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.48
Rot. Bonds3

About 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile

5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile (PubChem CID 138562234) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile
PubChem CID138562234
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile
SMILESCC(C)(C)N1CCC(Oc2ccc(-c3cc(N)ncn3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C20H23F2N5O/c1-19(2,3)27-7-6-17(20(21,22)11-27)28-16-5-4-13(8-14(16)10-23)15-9-18(24)26-12-25-15/h4-5,8-9,12,17H,6-7,11H2,1-3H3,(H2,24,25,26)
InChIKeyVDPQHSPSMBLQJN-UHFFFAOYSA-N
XLogP3.48
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile with MolForge

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Related Compounds

4-[4-(2-amino-4-pyridinyl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244346
N-[6-[3-cyano-4-[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129244312
N-[6-[3-cyano-4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129261015
N-[6-[4-[1-[2-(1-aminoethylideneamino)-2-iminoacetyl]-3,3-difluoropiperidin-4-yl]oxy-3-cyanophenyl]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129270859
4-[2-cyano-4-[6-[[(1R,2R)-2-(6-methoxy-3-pyridinyl)cyclopropanecarbonyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 129244035
2-[(4S)-3,3-difluoropiperidin-4-yl]oxy-5-pyrimidin-4-ylbenzonitrile
CID 150516978
tert-butyl 4-[4-(2-anilinopyrimidin-4-yl)-2-cyanophenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 150935216
2-[3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138571349
sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
CID 121249110
2-[(4S)-3,3-difluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 150947593
2-[(4R)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 142562160
2-[3,3-difluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138571350

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile?
The IUPAC name of 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile (CID 138562234) is 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile?
The canonical SMILES for 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile is CC(C)(C)N1CCC(Oc2ccc(-c3cc(N)ncn3)cc2C#N)C(F)(F)C1.
What is the InChIKey of 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile?
The InChIKey is VDPQHSPSMBLQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-19(2,3)27-7-6-17(20(21,22)11-27)28-16-5-4-13(8-14(16)10-23)15-9-18(24)26-12-25-15/h4-5,8-9,12,17H,6-7,11H2,1-3H3,(H2,24,25,26).
What are the key properties of 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile?
5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile has a molecular weight of 387.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopyrimidin-4-yl)-2-(1-tert-butyl-3,3-difluoropiperidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 138562234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).