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

C25H27N5O3S — CID 52946428

IUPAC3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)n1
InChIInChI=1S/C25H27N5O3S/c1-17-13-19(16-26)14-18(2)24(17)33-23-7-10-27-25(29-23)28-20-8-11-30(12-9-20)21-5-4-6-22(15-21)34(3,31)32/h4-7,10,13-15,20H,8-9,11-12H2,1-3H3,(H,27,28,29)
InChIKeyMYCUZCCPKYVWHO-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.24
Rot. Bonds6

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

3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 52946428) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
PubChem CID52946428
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)n1
InChIInChI=1S/C25H27N5O3S/c1-17-13-19(16-26)14-18(2)24(17)33-23-7-10-27-25(29-23)28-20-8-11-30(12-9-20)21-5-4-6-22(15-21)34(3,31)32/h4-7,10,13-15,20H,8-9,11-12H2,1-3H3,(H,27,28,29)
InChIKeyMYCUZCCPKYVWHO-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 141205764
N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide
CID 67338943
4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24958408
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855591
3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 24958411
3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 24959128
3,5-dimethyl-4-[2-(3-methylsulfonyl-N-piperidin-4-ylanilino)pyrimidin-4-yl]oxybenzonitrile
CID 68800748
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 52950108
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855613
4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 67338940
4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24962057
3-chloro-5-[3-[(4-methoxypyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903543

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile (CID 52946428) is 3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is MYCUZCCPKYVWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17-13-19(16-26)14-18(2)24(17)33-23-7-10-27-25(29-23)28-20-8-11-30(12-9-20)21-5-4-6-22(15-21)34(3,31)32/h4-7,10,13-15,20H,8-9,11-12H2,1-3H3,(H,27,28,29).
What are the key properties of 3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 477.59 g/mol, XLogP of 4.24, 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-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 52946428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).