3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile

C22H29FN6 — CID 68665363

IUPAC3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCN(c1nc(Nc2cccc(C#N)c2)ncc1F)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C22H29FN6/c1-21(2)11-17(12-22(3,4)29(21)6)28(5)19-18(23)14-25-20(27-19)26-16-9-7-8-15(10-16)13-24/h7-10,14,17H,11-12H2,1-6H3,(H,25,26,27)
InChIKeyOKXUXTGSGDQKJV-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.32
Rot. Bonds4

About 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile

3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 68665363) has the molecular formula C22H29FN6 and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID68665363
Molecular FormulaC22H29FN6
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESCN(c1nc(Nc2cccc(C#N)c2)ncc1F)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C22H29FN6/c1-21(2)11-17(12-22(3,4)29(21)6)28(5)19-18(23)14-25-20(27-19)26-16-9-7-8-15(10-16)13-24/h7-10,14,17H,11-12H2,1-6H3,(H,25,26,27)
InChIKeyOKXUXTGSGDQKJV-UHFFFAOYSA-N
XLogP4.32
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
4-N-benzyl-5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664484
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
5-fluoro-2-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665102
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760830
3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
CID 69164984
1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 53237353
3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 66939183
3-[(2-amino-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 80760407
5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665794
4-N-methyl-4-N-(1-methylpiperidin-4-yl)-2-N-phenyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210207

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile (CID 68665363) is 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile is CN(c1nc(Nc2cccc(C#N)c2)ncc1F)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is OKXUXTGSGDQKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6/c1-21(2)11-17(12-22(3,4)29(21)6)28(5)19-18(23)14-25-20(27-19)26-16-9-7-8-15(10-16)13-24/h7-10,14,17H,11-12H2,1-6H3,(H,25,26,27).
What are the key properties of 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 396.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[methyl-(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 68665363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).