4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide

C27H30N6O4S — CID 170855590

IUPAC4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1C(N)=O
InChIInChI=1S/C27H30N6O4S/c1-17-12-20(14-28)13-18(2)24(17)37-26-23(25(29)34)15-30-27(32-26)31-21-8-10-33(11-9-21)16-19-4-6-22(7-5-19)38(3,35)36/h4-7,12-13,15,21H,8-11,16H2,1-3H3,(H2,29,34)(H,30,31,32)
InChIKeyTWXROGHUXHGKIY-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.34
Rot. Bonds8

About 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide

4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 170855590) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID170855590
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1C(N)=O
InChIInChI=1S/C27H30N6O4S/c1-17-12-20(14-28)13-18(2)24(17)37-26-23(25(29)34)15-30-27(32-26)31-21-8-10-33(11-9-21)16-19-4-6-22(7-5-19)38(3,35)36/h4-7,12-13,15,21H,8-11,16H2,1-3H3,(H2,29,34)(H,30,31,32)
InChIKeyTWXROGHUXHGKIY-UHFFFAOYSA-N
XLogP3.34
TPSA151.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958033
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
3,5-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
3,5-Dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]-5-(2-thienyl)pyrimidin-4-yl]oxy-benzonitrile
CID 147443658
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-thienyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 147496930
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-phenyl-pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 147708249
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(3-thienyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 147941336

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 170855590) is 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1C(N)=O.
What is the InChIKey of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is TWXROGHUXHGKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-17-12-20(14-28)13-18(2)24(17)37-26-23(25(29)34)15-30-27(32-26)31-21-8-10-33(11-9-21)16-19-4-6-22(7-5-19)38(3,35)36/h4-7,12-13,15,21H,8-11,16H2,1-3H3,(H2,29,34)(H,30,31,32).
What are the key properties of 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide?
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 170855590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).