N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine

C44H36F2I2N10O2S2 — CID 155580106

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine (PubChem CID 155580106) has the molecular formula C44H36F2I2N10O2S2 and a molecular weight of 1092.78 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine
• PubChem CID: 155580106
• Molecular Formula: C44H36F2I2N10O2S2
• Molecular Weight: 1092.78 g/mol
• Exact Mass: 1092.05
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine
• SMILES: Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(I)c23)c(CSSCc2nc(C)ccc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(I)c23)n1
• InChI: InChI=1S/C44H36F2I2N10O2S2/c1-23-3-5-25(31-17-51-43(57-21-53-41(47)39(31)57)49-15-29-27-11-13-59-37(27)9-7-33(29)45)35(55-23)19-61-62-20-36-26(6-4-24(2)56-36)32-18-52-44(58-22-54-42(48)40(32)58)50-16-30-28-12-14-60-38(28)10-8-34(30)46/h3-10,17-18,21-22H,11-16,19-20H2,1-2H3,(H,49,51)(H,50,52)
• InChIKey: LAZHZUFZGQGASE-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.78
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine?

The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine (CID 155580106) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine is Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(I)c23)c(CSSCc2nc(C)ccc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(I)c23)n1.

What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine?

The InChIKey is LAZHZUFZGQGASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F2I2N10O2S2/c1-23-3-5-25(31-17-51-43(57-21-53-41(47)39(31)57)49-15-29-27-11-13-59-37(27)9-7-33(29)45)35(55-23)19-61-62-20-36-26(6-4-24(2)56-36)32-18-52-44(58-22-54-42(48)40(32)58)50-16-30-28-12-14-60-38(28)10-8-34(30)46/h3-10,17-18,21-22H,11-16,19-20H2,1-2H3,(H,49,51)(H,50,52).

What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine?

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine has a molecular weight of 1092.78 g/mol, XLogP of 10.18, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-[[[3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-iodoimidazo[1,5-c]pyrimidin-8-yl]-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-6-methyl-3-pyridinyl]-1-iodoimidazo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 155580106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).