sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide

C32H42N9NaO4S2 — CID 158709517

IUPACsodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide
SMILESCCO.Cc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C#N.Cc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C15H17N5S.C15H18N4O2S.C2H6O.Na.H2O/c1-8(2)11-4-9(3)10(6-16)5-12(11)21-13-7-19-15(18)20-14(13)17;1-7(2)9-4-8(3)10(14(20)21)5-11(9)22-12-6-18-15(17)19-13(12)16;1-2-3;;/h4-5,7-8H,1-3H3,(H4,17,18,19,20);4-7H,1-3H3,(H,20,21)(H4,16,17,18,19);3H,2H2,1H3;;1H2/q;;;+1;/p-1
InChIKeyIINUTRODRABRCJ-UHFFFAOYSA-M
MW703.87 g/mol
LogP2.84
Rot. Bonds7

About sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide

sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide (PubChem CID 158709517) has the molecular formula C32H42N9NaO4S2 and a molecular weight of 703.87 g/mol. Its IUPAC name is sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide.

Molecular Properties

Compound Namesodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide
PubChem CID158709517
Molecular FormulaC32H42N9NaO4S2
Molecular Weight703.87 g/mol
Exact Mass703.27
IUPAC Namesodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide
SMILESCCO.Cc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C#N.Cc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C15H17N5S.C15H18N4O2S.C2H6O.Na.H2O/c1-8(2)11-4-9(3)10(6-16)5-12(11)21-13-7-19-15(18)20-14(13)17;1-7(2)9-4-8(3)10(14(20)21)5-11(9)22-12-6-18-15(17)19-13(12)16;1-2-3;;/h4-5,7-8H,1-3H3,(H4,17,18,19,20);4-7H,1-3H3,(H,20,21)(H4,16,17,18,19);3H,2H2,1H3;;1H2/q;;;+1;/p-1
InChIKeyIINUTRODRABRCJ-UHFFFAOYSA-M
XLogP2.84
TPSA266.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide?
The IUPAC name of sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide (CID 158709517) is sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide.
What is the SMILES notation for sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide?
The canonical SMILES for sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide is CCO.Cc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C#N.Cc1cc(C(C)C)c(Sc2cnc(N)nc2N)cc1C(=O)O.[Na+].[OH-].
What is the InChIKey of sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide?
The InChIKey is IINUTRODRABRCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N5S.C15H18N4O2S.C2H6O.Na.H2O/c1-8(2)11-4-9(3)10(6-16)5-12(11)21-13-7-19-15(18)20-14(13)17;1-7(2)9-4-8(3)10(14(20)21)5-11(9)22-12-6-18-15(17)19-13(12)16;1-2-3;;/h4-5,7-8H,1-3H3,(H4,17,18,19,20);4-7H,1-3H3,(H,20,21)(H4,16,17,18,19);3H,2H2,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide?
sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide has a molecular weight of 703.87 g/mol, XLogP of 2.84, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzoic acid;5-(2,4-diaminopyrimidin-5-yl)sulfanyl-2-methyl-4-propan-2-ylbenzonitrile;ethanol;hydroxide is sourced from PubChem (CID 158709517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).