5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide

C39H45BBrF3N14O2S2 — CID 158695065

About 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide

5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide (PubChem CID 158695065) has the molecular formula C39H45BBrF3N14O2S2 and a molecular weight of 953.73 g/mol. Its IUPAC name is 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide.

Molecular Properties

• Compound Name: 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide
• PubChem CID: 158695065
• Molecular Formula: C39H45BBrF3N14O2S2
• Molecular Weight: 953.73 g/mol
• Exact Mass: 952.25
• IUPAC Name: 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide
• SMILES: CN(Cc1ccccc1)Cc1csc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc12.C[NH2+]C[B-](F)(F)F.Nc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cn1
• InChI: InChI=1S/C23H25N7OS.C14H13BrN6OS.C2H6BF3N/c1-29(13-16-5-3-2-4-6-16)14-18-15-32-21-19(17-11-25-22(24)26-12-17)27-23(28-20(18)21)30-7-9-31-10-8-30;15-9-7-23-12-10(8-5-17-13(16)18-6-8)19-14(20-11(9)12)21-1-3-22-4-2-21;1-7-2-3(4,5)6/h2-6,11-12,15H,7-10,13-14H2,1H3,(H2,24,25,26);5-7H,1-4H2,(H2,16,17,18);7H,2H2,1H3/q;;-1/p+1
• InChIKey: IGVHKIXCBPMGMC-UHFFFAOYSA-O
• XLogP: 5.09
• TPSA: 199.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.73
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide?

The IUPAC name of 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide (CID 158695065) is 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide.

What is the SMILES notation for 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide?

The canonical SMILES for 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide is CN(Cc1ccccc1)Cc1csc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc12.C[NH2+]C[B-](F)(F)F.Nc1ncc(-c2nc(N3CCOCC3)nc3c(Br)csc23)cn1.

What is the InChIKey of 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide?

The InChIKey is IGVHKIXCBPMGMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N7OS.C14H13BrN6OS.C2H6BF3N/c1-29(13-16-5-3-2-4-6-16)14-18-15-32-21-19(17-11-25-22(24)26-12-17)27-23(28-20(18)21)30-7-9-31-10-8-30;15-9-7-23-12-10(8-5-17-13(16)18-6-8)19-14(20-11(9)12)21-1-3-22-4-2-21;1-7-2-3(4,5)6/h2-6,11-12,15H,7-10,13-14H2,1H3,(H2,24,25,26);5-7H,1-4H2,(H2,16,17,18);7H,2H2,1H3/q;;-1/p+1.

What are the key properties of 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide?

5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide has a molecular weight of 953.73 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[[benzyl(methyl)amino]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)pyrimidin-2-amine;trifluoro-[(methylazaniumyl)methyl]boranuide is sourced from PubChem (CID 158695065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).