3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile

C30H31N5O3S2 — CID 147443658

IUPAC3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cccs1
InChIInChI=1S/C30H31N5O3S2/c1-20-15-23(17-31)16-21(2)28(20)38-29-26(27-5-4-14-39-27)18-32-30(34-29)33-24-10-12-35(13-11-24)19-22-6-8-25(9-7-22)40(3,36)37/h4-9,14-16,18,24H,10-13,19H2,1-3H3,(H,32,33,34)
InChIKeyDWRXFPIDYOWTHI-UHFFFAOYSA-N
MW573.74 g/mol
LogP5.97
Rot. Bonds8

About 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile (PubChem CID 147443658) has the molecular formula C30H31N5O3S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile
PubChem CID147443658
Molecular FormulaC30H31N5O3S2
Molecular Weight573.74 g/mol
Exact Mass573.19
IUPAC Name3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cccs1
InChIInChI=1S/C30H31N5O3S2/c1-20-15-23(17-31)16-21(2)28(20)38-29-26(27-5-4-14-39-27)18-32-30(34-29)33-24-10-12-35(13-11-24)19-22-6-8-25(9-7-22)40(3,36)37/h4-9,14-16,18,24H,10-13,19H2,1-3H3,(H,32,33,34)
InChIKeyDWRXFPIDYOWTHI-UHFFFAOYSA-N
XLogP5.97
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-Dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
CID 24959494
4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide
CID 129909338
4-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958033
4-((4-((4-(4-Cyano-2,6-dimethylphenoxy)thieno(3,2-d)pyrimidin-2-yl)amino)piperidin-1-yl)methyl)benzenesulfonamide
CID 129907910
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958032
4-[5-Bromo-2-[[1-(3-methylsulfonylphenyl)-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 24958410
4-[2-[[1-[(2-Chloro-4-methylsulfonyl-phenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 24959862
4-[5-Bromo-2-[[1-[(2-chloro-4-methylsulfonyl-phenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 46911112
4-[5-Bromo-2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 49798183
3-(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 52946356
3,5-Dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)-4-piperidyl]amino]pyrimidin-4-yl]oxy-benzonitrile
CID 52946428
3,5-Dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxybenzonitrile
CID 129907789

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile (CID 147443658) is 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cccs1.
What is the InChIKey of 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile?
The InChIKey is DWRXFPIDYOWTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S2/c1-20-15-23(17-31)16-21(2)28(20)38-29-26(27-5-4-14-39-27)18-32-30(34-29)33-24-10-12-35(13-11-24)19-22-6-8-25(9-7-22)40(3,36)37/h4-9,14-16,18,24H,10-13,19H2,1-3H3,(H,32,33,34).
What are the key properties of 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile has a molecular weight of 573.74 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-thiophen-2-ylpyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 147443658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).