5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne

C176H59BrN12O2S — CID 159766006

About 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne

5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne (PubChem CID 159766006) has the molecular formula C176H59BrN12O2S and a molecular weight of 2485.46 g/mol. Its IUPAC name is 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne.

Molecular Properties

• Compound Name: 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne
• PubChem CID: 159766006
• Molecular Formula: C176H59BrN12O2S
• Molecular Weight: 2485.46 g/mol
• Exact Mass: 2482.38
• IUPAC Name: 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne
• 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#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(Br)cc1Oc1cnc(N)nc1NCCN(C)C.CSc1cc(Oc2cnc(N)nc2NCCN(C)C)c(C(C)C)cn1
• InChI: InChI=1S/C72H6.C71H4.C17H26N6OS.C16H23BrN6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-11(2)12-9-20-15(25-5)8-13(12)24-14-10-21-17(18)22-16(14)19-6-7-23(3)4;1-10(2)11-8-20-14(17)7-12(11)24-13-9-21-16(18)22-15(13)19-5-6-23(3)4/h1-2H3;1H,2H3;8-11H,6-7H2,1-5H3,(H3,18,19,21,22);7-10H,5-6H2,1-4H3,(H3,18,19,21,22)
• InChIKey: NFMVMPPBKJLDJH-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 178.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2485.46
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne?

The IUPAC name of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne (CID 159766006) is 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne.

What is the SMILES notation for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne?

The canonical SMILES for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne 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#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(Br)cc1Oc1cnc(N)nc1NCCN(C)C.CSc1cc(Oc2cnc(N)nc2NCCN(C)C)c(C(C)C)cn1.

What is the InChIKey of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne?

The InChIKey is NFMVMPPBKJLDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H6.C71H4.C17H26N6OS.C16H23BrN6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-11(2)12-9-20-15(25-5)8-13(12)24-14-10-21-17(18)22-16(14)19-6-7-23(3)4;1-10(2)11-8-20-14(17)7-12(11)24-13-9-21-16(18)22-15(13)19-5-6-23(3)4/h1-2H3;1H,2H3;8-11H,6-7H2,1-5H3,(H3,18,19,21,22);7-10H,5-6H2,1-4H3,(H3,18,19,21,22).

What are the key properties of 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne?

5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne has a molecular weight of 2485.46 g/mol, XLogP of 8.07, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine;4-N-[2-(dimethylamino)ethyl]-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;doheptaconta-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-pentatriacontayne;henheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontayne is sourced from PubChem (CID 159766006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).