3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile

C25H28N6O3S — CID 146000019

IUPAC3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C25H28N6O3S/c1-18-14-21(16-26)15-19(2)24(18)34-23-8-9-27-25(29-23)28-22-6-4-20(5-7-22)17-30-10-12-31(13-11-30)35(3,32)33/h4-9,14-15H,10-13,17H2,1-3H3,(H,27,28,29)
InChIKeyFIJHLQUEDUYOLI-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.58
Rot. Bonds7

About 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 146000019) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile
PubChem CID146000019
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C25H28N6O3S/c1-18-14-21(16-26)15-19(2)24(18)34-23-8-9-27-25(29-23)28-22-6-4-20(5-7-22)17-30-10-12-31(13-11-30)35(3,32)33/h4-9,14-15H,10-13,17H2,1-3H3,(H,27,28,29)
InChIKeyFIJHLQUEDUYOLI-UHFFFAOYSA-N
XLogP3.58
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile (CID 146000019) is 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is FIJHLQUEDUYOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-18-14-21(16-26)15-19(2)24(18)34-23-8-9-27-25(29-23)28-22-6-4-20(5-7-22)17-30-10-12-31(13-11-30)35(3,32)33/h4-9,14-15H,10-13,17H2,1-3H3,(H,27,28,29).
What are the key properties of 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 492.61 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 146000019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).