4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile

C28H27N5O3S — CID 164619226

IUPAC4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C#CC=C2CCN(S(C)(=O)=O)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C28H27N5O3S/c1-20-17-24(6-4-5-22-12-15-33(16-13-22)37(3,34)35)18-21(2)27(20)36-26-11-14-30-28(32-26)31-25-9-7-23(19-29)8-10-25/h5,7-11,14,17-18H,12-13,15-16H2,1-3H3,(H,30,31,32)
InChIKeyRWORHZBWLIFYDX-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.83
Rot. Bonds5

About 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 164619226) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile
PubChem CID164619226
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC Name4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C#CC=C2CCN(S(C)(=O)=O)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C28H27N5O3S/c1-20-17-24(6-4-5-22-12-15-33(16-13-22)37(3,34)35)18-21(2)27(20)36-26-11-14-30-28(32-26)31-25-9-7-23(19-29)8-10-25/h5,7-11,14,17-18H,12-13,15-16H2,1-3H3,(H,30,31,32)
InChIKeyRWORHZBWLIFYDX-UHFFFAOYSA-N
XLogP4.83
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile (CID 164619226) is 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C#CC=C2CCN(S(C)(=O)=O)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is RWORHZBWLIFYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-20-17-24(6-4-5-22-12-15-33(16-13-22)37(3,34)35)18-21(2)27(20)36-26-11-14-30-28(32-26)31-25-9-7-23(19-29)8-10-25/h5,7-11,14,17-18H,12-13,15-16H2,1-3H3,(H,30,31,32).
What are the key properties of 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 513.62 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,6-dimethyl-4-[3-(1-methylsulfonylpiperidin-4-ylidene)prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 164619226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).