N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide

C28H32N6O3S — CID 146000565

IUPACN-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
SMILESC=C(C#N)c1cc(C)c(Oc2ccnc(Nc3ccc(CN4CCC(NS(C)(=O)=O)CC4)cc3)n2)c(C)c1
InChIInChI=1S/C28H32N6O3S/c1-19-15-23(21(3)17-29)16-20(2)27(19)37-26-9-12-30-28(32-26)31-24-7-5-22(6-8-24)18-34-13-10-25(11-14-34)33-38(4,35)36/h5-9,12,15-16,25,33H,3,10-11,13-14,18H2,1-2,4H3,(H,30,31,32)
InChIKeyDJDQKRQCPKPAIF-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.68
Rot. Bonds9

About N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide

N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 146000565) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
PubChem CID146000565
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC NameN-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
SMILESC=C(C#N)c1cc(C)c(Oc2ccnc(Nc3ccc(CN4CCC(NS(C)(=O)=O)CC4)cc3)n2)c(C)c1
InChIInChI=1S/C28H32N6O3S/c1-19-15-23(21(3)17-29)16-20(2)27(19)37-26-9-12-30-28(32-26)31-24-7-5-22(6-8-24)18-34-13-10-25(11-14-34)33-38(4,35)36/h5-9,12,15-16,25,33H,3,10-11,13-14,18H2,1-2,4H3,(H,30,31,32)
InChIKeyDJDQKRQCPKPAIF-UHFFFAOYSA-N
XLogP4.68
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 162651489
3-chloro-4-[[4-[[4-(2-chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 24959128
5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 175176125
2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile
CID 164615706
5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile
CID 175181474
(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
CID 177371183
3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
CID 52946428
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 141205764
4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 175741945
4-[5-(furan-3-yl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 164610232
4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 143876816

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide (CID 146000565) is N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide is C=C(C#N)c1cc(C)c(Oc2ccnc(Nc3ccc(CN4CCC(NS(C)(=O)=O)CC4)cc3)n2)c(C)c1.
What is the InChIKey of N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is DJDQKRQCPKPAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-19-15-23(21(3)17-29)16-20(2)27(19)37-26-9-12-30-28(32-26)31-24-7-5-22(6-8-24)18-34-13-10-25(11-14-34)33-38(4,35)36/h5-9,12,15-16,25,33H,3,10-11,13-14,18H2,1-2,4H3,(H,30,31,32).
What are the key properties of N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?
N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 532.67 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 146000565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).