5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine

C62H48N12 — CID 145172010

About 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine

5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (PubChem CID 145172010) has the molecular formula C62H48N12 and a molecular weight of 961.15 g/mol. Its IUPAC name is 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
• PubChem CID: 145172010
• Molecular Formula: C62H48N12
• Molecular Weight: 961.15 g/mol
• Exact Mass: 960.41
• IUPAC Name: 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
• SMILES: Cc1cncc(-c2ccc3nc4n(c3c2)C(c2ccc(-c3cc(-c5cncnc5)cc5c3nc3n5C(c5cccc(-c6cc(-c7cnc(N)nc7)cc7c6nc6n7C(c7ccccc7)CC6)c5)CC3)cc2)CC4)c1
• InChI: InChI=1S/C62H48N12/c1-36-22-45(30-64-29-36)40-14-15-50-54(26-40)72-52(16-19-57(72)69-50)39-12-10-37(11-13-39)48-24-43(46-31-65-35-66-32-46)27-55-60(48)70-59-21-18-53(74(55)59)42-9-5-8-41(23-42)49-25-44(47-33-67-62(63)68-34-47)28-56-61(49)71-58-20-17-51(73(56)58)38-6-3-2-4-7-38/h2-15,22-35,51-53H,16-21H2,1H3,(H2,63,67,68)
• InChIKey: XKJFNCFLPQNCOT-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 143.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.15
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

The IUPAC name of 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (CID 145172010) is 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is Cc1cncc(-c2ccc3nc4n(c3c2)C(c2ccc(-c3cc(-c5cncnc5)cc5c3nc3n5C(c5cccc(-c6cc(-c7cnc(N)nc7)cc7c6nc6n7C(c7ccccc7)CC6)c5)CC3)cc2)CC4)c1.

What is the InChIKey of 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

The InChIKey is XKJFNCFLPQNCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N12/c1-36-22-45(30-64-29-36)40-14-15-50-54(26-40)72-52(16-19-57(72)69-50)39-12-10-37(11-13-39)48-24-43(46-31-65-35-66-32-46)27-55-60(48)70-59-21-18-53(74(55)59)42-9-5-8-41(23-42)49-25-44(47-33-67-62(63)68-34-47)28-56-61(49)71-58-20-17-51(73(56)58)38-6-3-2-4-7-38/h2-15,22-35,51-53H,16-21H2,1H3,(H2,63,67,68).

What are the key properties of 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine has a molecular weight of 961.15 g/mol, XLogP of 12.54, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[5-[4-[7-(5-methyl-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]phenyl]-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is sourced from PubChem (CID 145172010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).