7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane

C74H80BBr3Cl3N17O11S5 — CID 159440034

About 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane

7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 159440034) has the molecular formula C74H80BBr3Cl3N17O11S5 and a molecular weight of 1900.78 g/mol. Its IUPAC name is 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane
• PubChem CID: 159440034
• Molecular Formula: C74H80BBr3Cl3N17O11S5
• Molecular Weight: 1900.78 g/mol
• Exact Mass: 1895.15
• IUPAC Name: 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane
• SMILES: C1CC2COCC1N2.CC.COc1ccc(-c2nc(Cl)nc3c(Br)csc23)cn1.COc1ccc(-c2nc(N3C4CCC3COC4)nc3c(Br)csc23)cn1.COc1ccc(-c2nc(N3C4CCC3COC4)nc3c(CN4CCN(S(C)(=O)=O)CC4)csc23)cn1.COc1ccc(B(O)O)cn1.Clc1nc(Cl)c2scc(Br)c2n1
• InChI: InChI=1S/C24H30N6O4S2.C18H17BrN4O2S.C12H7BrClN3OS.C6H8BNO3.C6HBrCl2N2S.C6H11NO.C2H6/c1-33-20-6-3-16(11-25-20)21-23-22(27-24(26-21)30-18-4-5-19(30)14-34-13-18)17(15-35-23)12-28-7-9-29(10-8-28)36(2,31)32;1-24-14-5-2-10(6-20-14)15-17-16(13(19)9-26-17)22-18(21-15)23-11-3-4-12(23)8-25-7-11;1-18-8-3-2-6(4-15-8)9-11-10(7(13)5-19-11)17-12(14)16-9;1-11-6-3-2-5(4-8-6)7(9)10;7-2-1-12-4-3(2)10-6(9)11-5(4)8;1-2-6-4-8-3-5(1)7-6;1-2/h3,6,11,15,18-19H,4-5,7-10,12-14H2,1-2H3;2,5-6,9,11-12H,3-4,7-8H2,1H3;2-5H,1H3;2-4,9-10H,1H3;1H;5-7H,1-4H2;1-2H3
• InChIKey: LSAZJEDRJBBWQD-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 318.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.78
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane?

The IUPAC name of 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane (CID 159440034) is 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane?

The canonical SMILES for 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane is C1CC2COCC1N2.CC.COc1ccc(-c2nc(Cl)nc3c(Br)csc23)cn1.COc1ccc(-c2nc(N3C4CCC3COC4)nc3c(Br)csc23)cn1.COc1ccc(-c2nc(N3C4CCC3COC4)nc3c(CN4CCN(S(C)(=O)=O)CC4)csc23)cn1.COc1ccc(B(O)O)cn1.Clc1nc(Cl)c2scc(Br)c2n1.

What is the InChIKey of 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane?

The InChIKey is LSAZJEDRJBBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S2.C18H17BrN4O2S.C12H7BrClN3OS.C6H8BNO3.C6HBrCl2N2S.C6H11NO.C2H6/c1-33-20-6-3-16(11-25-20)21-23-22(27-24(26-21)30-18-4-5-19(30)14-34-13-18)17(15-35-23)12-28-7-9-29(10-8-28)36(2,31)32;1-24-14-5-2-10(6-20-14)15-17-16(13(19)9-26-17)22-18(21-15)23-11-3-4-12(23)8-25-7-11;1-18-8-3-2-6(4-15-8)9-11-10(7(13)5-19-11)17-12(14)16-9;1-11-6-3-2-5(4-8-6)7(9)10;7-2-1-12-4-3(2)10-6(9)11-5(4)8;1-2-6-4-8-3-5(1)7-6;1-2/h3,6,11,15,18-19H,4-5,7-10,12-14H2,1-2H3;2,5-6,9,11-12H,3-4,7-8H2,1H3;2-5H,1H3;2-4,9-10H,1H3;1H;5-7H,1-4H2;1-2H3.

What are the key properties of 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane?

7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 1900.78 g/mol, XLogP of 13.97, 13 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-chloro-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine;7-bromo-2,4-dichlorothieno[3,2-d]pyrimidine;8-[7-bromo-4-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;ethane;(6-methoxy-3-pyridinyl)boronic acid;8-[4-(6-methoxy-3-pyridinyl)-7-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane;3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159440034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).