2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine

C56H40F6N16 — CID 155249069

About 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine

2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine (PubChem CID 155249069) has the molecular formula C56H40F6N16 and a molecular weight of 1051.04 g/mol. Its IUPAC name is 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine.

Molecular Properties

• Compound Name: 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine
• PubChem CID: 155249069
• Molecular Formula: C56H40F6N16
• Molecular Weight: 1051.04 g/mol
• Exact Mass: 1050.35
• IUPAC Name: 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine
• SMILES: Cc1cc2c(Nc3cccc(-c4cccc(-c5nc(Nc6cccc(-c7cc(-c8nc(Nc9ccnc(C(F)(F)F)c9)c9ncn(C(C)C)c9n8)nc(C(F)(F)F)c7)c6)c6nc[nH]c6n5)c4)c3)nc(-c3ccccc3)nc2[nH]1
• InChI: InChI=1S/C56H40F6N16/c1-29(2)78-28-66-45-53(70-39-18-19-63-42(26-39)55(57,58)59)76-50(77-54(45)78)41-24-36(25-43(71-41)56(60,61)62)34-14-9-17-38(23-34)69-52-44-51(65-27-64-44)74-47(75-52)35-15-7-12-32(21-35)33-13-8-16-37(22-33)68-49-40-20-30(3)67-48(40)72-46(73-49)31-10-5-4-6-11-31/h4-29H,1-3H3,(H,63,70,76,77)(H2,67,68,72,73)(H2,64,65,69,74,75)
• InChIKey: WHNYCDIJULMNFI-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 201.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.04
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine?

The IUPAC name of 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine (CID 155249069) is 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine.

What is the SMILES notation for 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine?

The canonical SMILES for 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine is Cc1cc2c(Nc3cccc(-c4cccc(-c5nc(Nc6cccc(-c7cc(-c8nc(Nc9ccnc(C(F)(F)F)c9)c9ncn(C(C)C)c9n8)nc(C(F)(F)F)c7)c6)c6nc[nH]c6n5)c4)c3)nc(-c3ccccc3)nc2[nH]1.

What is the InChIKey of 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine?

The InChIKey is WHNYCDIJULMNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40F6N16/c1-29(2)78-28-66-45-53(70-39-18-19-63-42(26-39)55(57,58)59)76-50(77-54(45)78)41-24-36(25-43(71-41)56(60,61)62)34-14-9-17-38(23-34)69-52-44-51(65-27-64-44)74-47(75-52)35-15-7-12-32(21-35)33-13-8-16-37(22-33)68-49-40-20-30(3)67-48(40)72-46(73-49)31-10-5-4-6-11-31/h4-29H,1-3H3,(H,63,70,76,77)(H2,67,68,72,73)(H2,64,65,69,74,75).

What are the key properties of 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine?

2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine has a molecular weight of 1051.04 g/mol, XLogP of 14.05, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine is sourced from PubChem (CID 155249069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).