1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one

C23H29F4N9O — CID 53239180

IUPAC1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1c(-n2nnn(C)c2=O)cc(Nc2ncc(F)c(NC3CC(C)(C)NC(C)(C)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C23H29F4N9O/c1-12-15(23(25,26)27)7-13(8-17(12)36-20(37)35(6)33-34-36)30-19-28-11-16(24)18(31-19)29-14-9-21(2,3)32-22(4,5)10-14/h7-8,11,14,32H,9-10H2,1-6H3,(H2,28,29,30,31)
InChIKeyLFOIWZXERCSMCT-UHFFFAOYSA-N
MW523.54 g/mol
LogP3.69
Rot. Bonds5

About 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one

1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 53239180) has the molecular formula C23H29F4N9O and a molecular weight of 523.54 g/mol. Its IUPAC name is 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID53239180
Molecular FormulaC23H29F4N9O
Molecular Weight523.54 g/mol
Exact Mass523.24
IUPAC Name1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCc1c(-n2nnn(C)c2=O)cc(Nc2ncc(F)c(NC3CC(C)(C)NC(C)(C)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C23H29F4N9O/c1-12-15(23(25,26)27)7-13(8-17(12)36-20(37)35(6)33-34-36)30-19-28-11-16(24)18(31-19)29-14-9-21(2,3)32-22(4,5)10-14/h7-8,11,14,32H,9-10H2,1-6H3,(H2,28,29,30,31)
InChIKeyLFOIWZXERCSMCT-UHFFFAOYSA-N
XLogP3.69
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one with MolForge

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Related Compounds

3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
CID 53239177
methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
CID 53239614
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
1-[5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-(oxetan-3-yloxy)phenyl]-4-methyltetrazol-5-one
CID 53237808
5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-(4H-tetrazolo[5,1-c][1,4]benzoxazin-8-yl)pyrimidine-2,4-diamine
CID 46830077
5-fluoro-2-N-[3-(fluoromethyl)-4-(4-sulfanylpiperazin-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 89048685
5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67144892
5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine
CID 46865741
5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68666188
1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one
CID 121300628
1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 118909172
5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-(1,2,4-triazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 46865948

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (CID 53239180) is 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is Cc1c(-n2nnn(C)c2=O)cc(Nc2ncc(F)c(NC3CC(C)(C)NC(C)(C)C3)n2)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is LFOIWZXERCSMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N9O/c1-12-15(23(25,26)27)7-13(8-17(12)36-20(37)35(6)33-34-36)30-19-28-11-16(24)18(31-19)29-14-9-21(2,3)32-22(4,5)10-14/h7-8,11,14,32H,9-10H2,1-6H3,(H2,28,29,30,31).
What are the key properties of 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 523.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 53239180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).