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

C21H29FN6O — CID 68665074

IUPAC3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2F)CC1(C)C
InChIInChI=1S/C21H29FN6O/c1-20(2)10-15(11-21(3,4)28(20)5)25-18-16(22)12-24-19(27-18)26-14-8-6-7-13(9-14)17(23)29/h6-9,12,15H,10-11H2,1-5H3,(H2,23,29)(H2,24,25,26,27)
InChIKeyAKBRXFMABGAGIS-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.52
Rot. Bonds5

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

3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide (PubChem CID 68665074) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
PubChem CID68665074
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2F)CC1(C)C
InChIInChI=1S/C21H29FN6O/c1-20(2)10-15(11-21(3,4)28(20)5)25-18-16(22)12-24-19(27-18)26-14-8-6-7-13(9-14)17(23)29/h6-9,12,15H,10-11H2,1-5H3,(H2,23,29)(H2,24,25,26,27)
InChIKeyAKBRXFMABGAGIS-UHFFFAOYSA-N
XLogP3.52
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-N-[3-(2-propan-2-yltetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
CID 67144127
2-(3-cyanoanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665340
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
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
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67144067
5-fluoro-2-N-(4-fluoro-3-pyridin-4-ylphenyl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664781
2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665094
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
benzoic acid;5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665575
2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665943

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide (CID 68665074) is 3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide is CN1C(C)(C)CC(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2F)CC1(C)C.
What is the InChIKey of 3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is AKBRXFMABGAGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O/c1-20(2)10-15(11-21(3,4)28(20)5)25-18-16(22)12-24-19(27-18)26-14-8-6-7-13(9-14)17(23)29/h6-9,12,15H,10-11H2,1-5H3,(H2,23,29)(H2,24,25,26,27).
What are the key properties of 3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide?
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 400.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 68665074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).