sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide

C208H38N11NaO5 — CID 158673764

About sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide

sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide (PubChem CID 158673764) has the molecular formula C208H38N11NaO5 and a molecular weight of 2793.65 g/mol. Its IUPAC name is sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide.

Molecular Properties

• Compound Name: sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide
• PubChem CID: 158673764
• Molecular Formula: C208H38N11NaO5
• Molecular Weight: 2793.65 g/mol
• Exact Mass: 2791.30
• IUPAC Name: sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1cnc(C#N)cc1Oc1cnc(N)nc1N.CC(C)c1cnc(C(=O)O)cc1Oc1cnc(N)nc1N.[Na+].[OH-]
• InChI: InChI=1S/C128H6.C54H2.C13H14N6O.C13H15N5O3.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2)9-5-17-8(4-14)3-10(9)20-11-6-18-13(16)19-12(11)15;1-6(2)7-4-16-8(12(19)20)3-9(7)21-10-5-17-13(15)18-11(10)14;;/h1-2H3;1-2H;3,5-7H,1-2H3,(H4,15,16,18,19);3-6H,1-2H3,(H,19,20)(H4,14,15,17,18);;1H2/q;;;;+1;/p-1
• InChIKey: IEGLBFKEFZWHPK-UHFFFAOYSA-M
• XLogP: 1.88
• TPSA: 290.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2793.65
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide?

The IUPAC name of sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide (CID 158673764) is sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide.

What is the SMILES notation for sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide?

The canonical SMILES for sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1cnc(C#N)cc1Oc1cnc(N)nc1N.CC(C)c1cnc(C(=O)O)cc1Oc1cnc(N)nc1N.[Na+].[OH-].

What is the InChIKey of sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide?

The InChIKey is IEGLBFKEFZWHPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C128H6.C54H2.C13H14N6O.C13H15N5O3.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2)9-5-17-8(4-14)3-10(9)20-11-6-18-13(16)19-12(11)15;1-6(2)7-4-16-8(12(19)20)3-9(7)21-10-5-17-13(15)18-11(10)14;;/h1-2H3;1-2H;3,5-7H,1-2H3,(H4,15,16,18,19);3-6H,1-2H3,(H,19,20)(H4,14,15,17,18);;1H2/q;;;;+1;/p-1.

What are the key properties of sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide?

sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide has a molecular weight of 2793.65 g/mol, XLogP of 1.88, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carbonitrile;4-(2,4-diaminopyrimidin-5-yl)oxy-5-propan-2-ylpyridine-2-carboxylic acid;octacosahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126-trihexacontayne;tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosayne;hydroxide is sourced from PubChem (CID 158673764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).