N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide

C23H27N5O5S — CID 86737614

IUPACN-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide
SMILESCOc1ccc(Cc2cnc(N)nc2N)cc1OCCCS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H27N5O5S/c1-15(29)27-18-5-7-19(8-6-18)34(30,31)11-3-10-33-21-13-16(4-9-20(21)32-2)12-17-14-26-23(25)28-22(17)24/h4-9,13-14H,3,10-12H2,1-2H3,(H,27,29)(H4,24,25,26,28)
InChIKeyONRWMRGORCDZIO-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.44
Rot. Bonds10

About N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide

N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide (PubChem CID 86737614) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide
PubChem CID86737614
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC NameN-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide
SMILESCOc1ccc(Cc2cnc(N)nc2N)cc1OCCCS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H27N5O5S/c1-15(29)27-18-5-7-19(8-6-18)34(30,31)11-3-10-33-21-13-16(4-9-20(21)32-2)12-17-14-26-23(25)28-22(17)24/h4-9,13-14H,3,10-12H2,1-2H3,(H,27,29)(H4,24,25,26,28)
InChIKeyONRWMRGORCDZIO-UHFFFAOYSA-N
XLogP2.44
TPSA159.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide 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-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 11403887
5-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 14999854
5-[[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 71650296
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[[3-methoxy-4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 11419251
5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 70611932
5-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 3078601
3-(4-acetamidophenyl)sulfonylpropyl acetate
CID 86188958
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol
CID 23470807
4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid
CID 5271424
N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide
CID 10299411

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide (CID 86737614) is N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide is COc1ccc(Cc2cnc(N)nc2N)cc1OCCCS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide?
The InChIKey is ONRWMRGORCDZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-15(29)27-18-5-7-19(8-6-18)34(30,31)11-3-10-33-21-13-16(4-9-20(21)32-2)12-17-14-26-23(25)28-22(17)24/h4-9,13-14H,3,10-12H2,1-2H3,(H,27,29)(H4,24,25,26,28).
What are the key properties of N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide?
N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide is sourced from PubChem (CID 86737614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).