N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide

C22H27N5O4S — CID 22637026

IUPACN-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H27N5O4S/c1-4-30-18-11-14(10-16-13-25-22(24)26-21(16)23)12-19(31-5-2)20(18)15-6-8-17(9-7-15)27-32(3,28)29/h6-9,11-13,27H,4-5,10H2,1-3H3,(H4,23,24,25,26)
InChIKeyILYITERFKNRRCC-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.07
Rot. Bonds9

About N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide

N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide (PubChem CID 22637026) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide
PubChem CID22637026
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H27N5O4S/c1-4-30-18-11-14(10-16-13-25-22(24)26-21(16)23)12-19(31-5-2)20(18)15-6-8-17(9-7-15)27-32(3,28)29/h6-9,11-13,27H,4-5,10H2,1-3H3,(H4,23,24,25,26)
InChIKeyILYITERFKNRRCC-UHFFFAOYSA-N
XLogP3.07
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-ethoxy-4-[4-(methylamino)phenyl]-5-phenylmethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637002
5-[[4-(3-amino-4-fluorophenyl)-3,5-diethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22637019
5-[[3-ethoxy-4-(4-methoxyphenyl)-5-propan-2-yloxyphenyl]methyl]pyrimidine-2,4-diamine
CID 22636903
5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-phenylphenol
CID 147335866
5-[[3,5-diethoxy-4-(3-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22637054
5-[[3-ethoxy-5-(3-methoxy-2,2-dimethylpropoxy)-4-(4-methoxyphenyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636928
5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636923
5-[[3,5-diethoxy-4-(furan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 22636965
5-[[3-(cyclopentylmethoxy)-5-ethoxy-4-[4-(methoxymethoxy)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 22636972
3-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 22636845
5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 70611932
[2-(3-aminophenyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxyphenyl]methyl-methylsulfamic acid
CID 150396989

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide (CID 22637026) is N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide is CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide?
The InChIKey is ILYITERFKNRRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-4-30-18-11-14(10-16-13-25-22(24)26-21(16)23)12-19(31-5-2)20(18)15-6-8-17(9-7-15)27-32(3,28)29/h6-9,11-13,27H,4-5,10H2,1-3H3,(H4,23,24,25,26).
What are the key properties of N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide?
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide has a molecular weight of 457.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-diethoxyphenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22637026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).