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

C22H27FN10O — CID 53239177

IUPAC3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
SMILESCn1nnn(-c2cc(C#N)cc(Nc3ncc(F)c(NC4CC(C)(C)NC(C)(C)C4)n3)c2)c1=O
InChIInChI=1S/C22H27FN10O/c1-21(2)9-15(10-22(3,4)29-21)26-18-17(23)12-25-19(28-18)27-14-6-13(11-24)7-16(8-14)33-20(34)32(5)30-31-33/h6-8,12,15,29H,9-10H2,1-5H3,(H2,25,26,27,28)
InChIKeyAAADLSUGXLKUOY-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.23
Rot. Bonds5

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

3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile (PubChem CID 53239177) has the molecular formula C22H27FN10O and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
PubChem CID53239177
Molecular FormulaC22H27FN10O
Molecular Weight466.53 g/mol
Exact Mass466.24
IUPAC Name3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
SMILESCn1nnn(-c2cc(C#N)cc(Nc3ncc(F)c(NC4CC(C)(C)NC(C)(C)C4)n3)c2)c1=O
InChIInChI=1S/C22H27FN10O/c1-21(2)9-15(10-22(3,4)29-21)26-18-17(23)12-25-19(28-18)27-14-6-13(11-24)7-16(8-14)33-20(34)32(5)30-31-33/h6-8,12,15,29H,9-10H2,1-5H3,(H2,25,26,27,28)
InChIKeyAAADLSUGXLKUOY-UHFFFAOYSA-N
XLogP2.23
TPSA138.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68666188
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
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
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-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
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-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrimidine-2,4-diamine
CID 46865741
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
2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 66683871

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile?
The IUPAC name of 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) is 3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile.
What is the SMILES notation for 3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile?
The canonical SMILES for 3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile is Cn1nnn(-c2cc(C#N)cc(Nc3ncc(F)c(NC4CC(C)(C)NC(C)(C)C4)n3)c2)c1=O.
What is the InChIKey of 3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile?
The InChIKey is AAADLSUGXLKUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN10O/c1-21(2)9-15(10-22(3,4)29-21)26-18-17(23)12-25-19(28-18)27-14-6-13(11-24)7-16(8-14)33-20(34)32(5)30-31-33/h6-8,12,15,29H,9-10H2,1-5H3,(H2,25,26,27,28).
What are the key properties of 3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile?
3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile has a molecular weight of 466.53 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile is sourced from PubChem (CID 53239177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).