N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine

C20H28F3N6O2S- — CID 163660870

IUPACN-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine
SMILESCC1C=C(CNc2ncc(N([O-])O)c(NCC3CCN(C)CC3)n2)C(SC(F)(F)F)=CC1
InChIInChI=1S/C20H28F3N6O2S/c1-13-3-4-17(32-20(21,22)23)15(9-13)11-25-19-26-12-16(29(30)31)18(27-19)24-10-14-5-7-28(2)8-6-14/h4,9,12-14,30H,3,5-8,10-11H2,1-2H3,(H2,24,25,26,27)/q-1
InChIKeyDMZYKEQLRGJVMR-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.44
Rot. Bonds8

About N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine

N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine (PubChem CID 163660870) has the molecular formula C20H28F3N6O2S- and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine
PubChem CID163660870
Molecular FormulaC20H28F3N6O2S-
Molecular Weight473.55 g/mol
Exact Mass473.20
IUPAC NameN-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine
SMILESCC1C=C(CNc2ncc(N([O-])O)c(NCC3CCN(C)CC3)n2)C(SC(F)(F)F)=CC1
InChIInChI=1S/C20H28F3N6O2S/c1-13-3-4-17(32-20(21,22)23)15(9-13)11-25-19-26-12-16(29(30)31)18(27-19)24-10-14-5-7-28(2)8-6-14/h4,9,12-14,30H,3,5-8,10-11H2,1-2H3,(H2,24,25,26,27)/q-1
InChIKeyDMZYKEQLRGJVMR-UHFFFAOYSA-N
XLogP4.44
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-ethyl-5-fluoro-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 80812414
N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine
CID 163685019
2-N,5-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 80790393
3,5-difluoro-6-hydrazinyl-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 114073108
5-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 80811968
N-[(1-methylpiperidin-4-yl)methyl]-4,6-bis(methylsulfanyl)-1,3,5-triazin-2-amine
CID 167281211
4-N-(1,3-dimethylpiperidin-4-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 114506457
4-N-(cyclopentylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80783715
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
2-N,2-N-dimethyl-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 64829485
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine?
The IUPAC name of N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine (CID 163660870) is N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine?
The canonical SMILES for N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine is CC1C=C(CNc2ncc(N([O-])O)c(NCC3CCN(C)CC3)n2)C(SC(F)(F)F)=CC1.
What is the InChIKey of N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine?
The InChIKey is DMZYKEQLRGJVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N6O2S/c1-13-3-4-17(32-20(21,22)23)15(9-13)11-25-19-26-12-16(29(30)31)18(27-19)24-10-14-5-7-28(2)8-6-14/h4,9,12-14,30H,3,5-8,10-11H2,1-2H3,(H2,24,25,26,27)/q-1.
What are the key properties of N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine?
N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine has a molecular weight of 473.55 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylpiperidin-4-yl)methylamino]-2-[[3-methyl-6-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine is sourced from PubChem (CID 163660870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).