3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile

C25H27N5O3S — CID 68800748

IUPAC3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(N(c2cccc(S(C)(=O)=O)c2)C2CCNCC2)n1
InChIInChI=1S/C25H27N5O3S/c1-17-13-19(16-26)14-18(2)24(17)33-23-9-12-28-25(29-23)30(20-7-10-27-11-8-20)21-5-4-6-22(15-21)34(3,31)32/h4-6,9,12-15,20,27H,7-8,10-11H2,1-3H3
InChIKeyLQWIXDMBAOFDOO-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.05
Rot. Bonds6

About 3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 68800748) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile
PubChem CID68800748
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(N(c2cccc(S(C)(=O)=O)c2)C2CCNCC2)n1
InChIInChI=1S/C25H27N5O3S/c1-17-13-19(16-26)14-18(2)24(17)33-23-9-12-28-25(29-23)30(20-7-10-27-11-8-20)21-5-4-6-22(15-21)34(3,31)32/h4-6,9,12-15,20,27H,7-8,10-11H2,1-3H3
InChIKeyLQWIXDMBAOFDOO-UHFFFAOYSA-N
XLogP4.05
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.05
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-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile (CID 68800748) is 3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(N(c2cccc(S(C)(=O)=O)c2)C2CCNCC2)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is LQWIXDMBAOFDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17-13-19(16-26)14-18(2)24(17)33-23-9-12-28-25(29-23)30(20-7-10-27-11-8-20)21-5-4-6-22(15-21)34(3,31)32/h4-6,9,12-15,20,27H,7-8,10-11H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 477.59 g/mol, XLogP of 4.05, 6 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-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 68800748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).