3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile

C25H24FN9O2S — CID 170175502

IUPAC3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cccc(N4CC(CS(C)(=O)=O)C4)n3)nn2)n1
InChIInChI=1S/C25H24FN9O2S/c1-15-17(9-27)5-3-7-19(15)25-30-23(22(26)24(28)31-25)20-13-35(33-32-20)12-18-6-4-8-21(29-18)34-10-16(11-34)14-38(2,36)37/h3-8,13,16H,10-12,14H2,1-2H3,(H2,28,30,31)
InChIKeyOBWKEUKJKOBDIZ-UHFFFAOYSA-N
MW533.59 g/mol
LogP2.23
Rot. Bonds7

About 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 170175502) has the molecular formula C25H24FN9O2S and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID170175502
Molecular FormulaC25H24FN9O2S
Molecular Weight533.59 g/mol
Exact Mass533.18
IUPAC Name3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cccc(N4CC(CS(C)(=O)=O)C4)n3)nn2)n1
InChIInChI=1S/C25H24FN9O2S/c1-15-17(9-27)5-3-7-19(15)25-30-23(22(26)24(28)31-25)20-13-35(33-32-20)12-18-6-4-8-21(29-18)34-10-16(11-34)14-38(2,36)37/h3-8,13,16H,10-12,14H2,1-2H3,(H2,28,30,31)
InChIKeyOBWKEUKJKOBDIZ-UHFFFAOYSA-N
XLogP2.23
TPSA156.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile (CID 170175502) is 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cccc(N4CC(CS(C)(=O)=O)C4)n3)nn2)n1.
What is the InChIKey of 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is OBWKEUKJKOBDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN9O2S/c1-15-17(9-27)5-3-7-19(15)25-30-23(22(26)24(28)31-25)20-13-35(33-32-20)12-18-6-4-8-21(29-18)34-10-16(11-34)14-38(2,36)37/h3-8,13,16H,10-12,14H2,1-2H3,(H2,28,30,31).
What are the key properties of 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 533.59 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 170175502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).