4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C26H28ClN5O3S — CID 24959862

IUPAC4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)n1
InChIInChI=1S/C26H28ClN5O3S/c1-17-12-19(15-28)13-18(2)25(17)35-24-6-9-29-26(31-24)30-21-7-10-32(11-8-21)16-20-4-5-22(14-23(20)27)36(3,33)34/h4-6,9,12-14,21H,7-8,10-11,16H2,1-3H3,(H,29,30,31)
InChIKeyAETWZMHUXWRPAH-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.89
Rot. Bonds7

About 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24959862) has the molecular formula C26H28ClN5O3S and a molecular weight of 526.06 g/mol. Its IUPAC name is 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID24959862
Molecular FormulaC26H28ClN5O3S
Molecular Weight526.06 g/mol
Exact Mass525.16
IUPAC Name4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)n1
InChIInChI=1S/C26H28ClN5O3S/c1-17-12-19(15-28)13-18(2)25(17)35-24-6-9-29-26(31-24)30-21-7-10-32(11-8-21)16-20-4-5-22(14-23(20)27)36(3,33)34/h4-6,9,12-14,21H,7-8,10-11,16H2,1-3H3,(H,29,30,31)
InChIKeyAETWZMHUXWRPAH-UHFFFAOYSA-N
XLogP4.89
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile with MolForge

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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-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958033
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-[(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]-3-chlorobenzenesulfonamide
CID 24959497
3-Chloro-4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzenesulfonamide
CID 24959498
4-[(5-Bromo-2-{[1-(2-chloro-4-cyanobenzyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 24959864
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
4-[2-[(1-Benzyl-4-piperidyl)amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 49798591
3,5-Dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)-4-piperidyl]amino]pyrimidin-4-yl]oxy-benzonitrile
CID 52946428
(E)-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]-5-(4-pyridyl)pyrimidin-4-yl]oxy-phenyl]prop-2-enenitrile
CID 146964792

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24959862) is 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3Cl)CC2)n1.
What is the InChIKey of 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is AETWZMHUXWRPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3S/c1-17-12-19(15-28)13-18(2)25(17)35-24-6-9-29-26(31-24)30-21-7-10-32(11-8-21)16-20-4-5-22(14-23(20)27)36(3,33)34/h4-6,9,12-14,21H,7-8,10-11,16H2,1-3H3,(H,29,30,31).
What are the key properties of 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 526.06 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 24959862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).