N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide

C22H23N5O4S — CID 134586759

IUPACN-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide
SMILESCOc1ccc(CNc2nc(C#N)cc(Oc3ccc(CCNS(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C22H23N5O4S/c1-30-19-7-5-17(6-8-19)15-24-22-26-18(14-23)13-21(27-22)31-20-9-3-16(4-10-20)11-12-25-32(2,28)29/h3-10,13,25H,11-12,15H2,1-2H3,(H,24,26,27)
InChIKeyIQASNOGJZDCQTP-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.85
Rot. Bonds10

About N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide

N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide (PubChem CID 134586759) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide
PubChem CID134586759
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide
SMILESCOc1ccc(CNc2nc(C#N)cc(Oc3ccc(CCNS(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C22H23N5O4S/c1-30-19-7-5-17(6-8-19)15-24-22-26-18(14-23)13-21(27-22)31-20-9-3-16(4-10-20)11-12-25-32(2,28)29/h3-10,13,25H,11-12,15H2,1-2H3,(H,24,26,27)
InChIKeyIQASNOGJZDCQTP-UHFFFAOYSA-N
XLogP2.85
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-[4-[6-chloro-2-(4-methoxy-N-methylanilino)pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide
CID 146540600
5-ethyl-2-[[2-[(4-methoxyphenyl)methylamino]-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]pyrimidine
CID 134586957
tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate
CID 134604621
N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide
CID 134586788
N-[2-[4-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]ethyl]methanesulfonamide
CID 143185159
N-[2-[4-[2-(4-cyanophenoxy)acetyl]phenyl]ethyl]methanesulfonamide
CID 26682548
2-[[2-amino-6-[4-[2-(sulfamoylamino)ethyl]phenoxy]-4-pyridinyl]methylamino]-5-ethylpyrimidine
CID 134586891
N-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]methanesulfonamide
CID 113041801
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfonylbenzenesulfonamide
CID 55532187
6-[(4-methoxyphenyl)methylamino]-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 174777830
2-cyano-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948091
tert-butyl N-[2-[4-[[4-(aminomethyl)-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]oxy]phenyl]ethyl]carbamate
CID 134598585

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide (CID 134586759) is N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide is COc1ccc(CNc2nc(C#N)cc(Oc3ccc(CCNS(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide?
The InChIKey is IQASNOGJZDCQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-30-19-7-5-17(6-8-19)15-24-22-26-18(14-23)13-21(27-22)31-20-9-3-16(4-10-20)11-12-25-32(2,28)29/h3-10,13,25H,11-12,15H2,1-2H3,(H,24,26,27).
What are the key properties of N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide?
N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-cyano-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 134586759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).