sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate

C23H24N4NaO5P — CID 86752729

IUPACsodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate
SMILESCCOP(=O)([O-])c1ccc(C#Cc2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cc1.[Na+]
InChIInChI=1S/C23H25N4O5P.Na/c1-4-32-33(28,29)19-9-6-15(7-10-19)5-8-17-11-16(13-20(30-2)21(17)31-3)12-18-14-26-23(25)27-22(18)24;/h6-7,9-11,13-14H,4,12H2,1-3H3,(H,28,29)(H4,24,25,26,27);/q;+1/p-1
InChIKeyRGDZAHSXTMUQOS-UHFFFAOYSA-M
MW490.43 g/mol
LogP-1.13
Rot. Bonds7

About sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate

sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate (PubChem CID 86752729) has the molecular formula C23H24N4NaO5P and a molecular weight of 490.43 g/mol. Its IUPAC name is sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate.

Molecular Properties

Compound Namesodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate
PubChem CID86752729
Molecular FormulaC23H24N4NaO5P
Molecular Weight490.43 g/mol
Exact Mass490.14
IUPAC Namesodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate
SMILESCCOP(=O)([O-])c1ccc(C#Cc2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cc1.[Na+]
InChIInChI=1S/C23H25N4O5P.Na/c1-4-32-33(28,29)19-9-6-15(7-10-19)5-8-17-11-16(13-20(30-2)21(17)31-3)12-18-14-26-23(25)27-22(18)24;/h6-7,9-11,13-14H,4,12H2,1-3H3,(H,28,29)(H4,24,25,26,27);/q;+1/p-1
InChIKeyRGDZAHSXTMUQOS-UHFFFAOYSA-M
XLogP-1.13
TPSA145.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate 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

ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate
CID 19081577
7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 57013289
5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
CID 58664281
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol
CID 67667220
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate
CID 54225413
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 70611932

Frequently Asked Questions

What is the IUPAC name of sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate?
The IUPAC name of sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate (CID 86752729) is sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate.
What is the SMILES notation for sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate?
The canonical SMILES for sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate is CCOP(=O)([O-])c1ccc(C#Cc2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cc1.[Na+].
What is the InChIKey of sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate?
The InChIKey is RGDZAHSXTMUQOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N4O5P.Na/c1-4-32-33(28,29)19-9-6-15(7-10-19)5-8-17-11-16(13-20(30-2)21(17)31-3)12-18-14-26-23(25)27-22(18)24;/h6-7,9-11,13-14H,4,12H2,1-3H3,(H,28,29)(H4,24,25,26,27);/q;+1/p-1.
What are the key properties of sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate?
sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate has a molecular weight of 490.43 g/mol, XLogP of -1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate is sourced from PubChem (CID 86752729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).