N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide

C25H27BrN6O3S — CID 67338943

IUPACN-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(NS(C)(=O)=O)c3)CC2)ncc1Br
InChIInChI=1S/C25H27BrN6O3S/c1-16-11-18(14-27)12-17(2)23(16)35-24-22(26)15-28-25(30-24)29-19-7-9-32(10-8-19)21-6-4-5-20(13-21)31-36(3,33)34/h4-6,11-13,15,19,31H,7-10H2,1-3H3,(H,28,29,30)
InChIKeyKYEQEISCTPAWDA-UHFFFAOYSA-N
MW571.50 g/mol
LogP4.97
Rot. Bonds7

About N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide

N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide (PubChem CID 67338943) has the molecular formula C25H27BrN6O3S and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide
PubChem CID67338943
Molecular FormulaC25H27BrN6O3S
Molecular Weight571.50 g/mol
Exact Mass570.10
IUPAC NameN-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(NS(C)(=O)=O)c3)CC2)ncc1Br
InChIInChI=1S/C25H27BrN6O3S/c1-16-11-18(14-27)12-17(2)23(16)35-24-22(26)15-28-25(30-24)29-19-7-9-32(10-8-19)21-6-4-5-20(13-21)31-36(3,33)34/h4-6,11-13,15,19,31H,7-10H2,1-3H3,(H,28,29,30)
InChIKeyKYEQEISCTPAWDA-UHFFFAOYSA-N
XLogP4.97
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-bromo-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24958408
3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 24958411
4-[5-bromo-2-[[1-(3-chloro-5-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 67338940
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855613
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855591
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 52950108
3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
CID 52946428
4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24960231
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
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]benzamide;4-[[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 161403933
4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24962057

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide (CID 67338943) is N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(NS(C)(=O)=O)c3)CC2)ncc1Br.
What is the InChIKey of N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide?
The InChIKey is KYEQEISCTPAWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6O3S/c1-16-11-18(14-27)12-17(2)23(16)35-24-22(26)15-28-25(30-24)29-19-7-9-32(10-8-19)21-6-4-5-20(13-21)31-36(3,33)34/h4-6,11-13,15,19,31H,7-10H2,1-3H3,(H,28,29,30).
What are the key properties of N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide?
N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 571.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 67338943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).