4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol

C49H44F4N12O — CID 167135617

About 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol

4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol (PubChem CID 167135617) has the molecular formula C49H44F4N12O and a molecular weight of 892.97 g/mol. Its IUPAC name is 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol.

Molecular Properties

• Compound Name: 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol
• PubChem CID: 167135617
• Molecular Formula: C49H44F4N12O
• Molecular Weight: 892.97 g/mol
• Exact Mass: 892.37
• IUPAC Name: 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol
• SMILES: Cc1cc2c(NC3CC3)nc(-c3ccc(O)c(C4CC(Nc5nc(-c6c(F)cccc6CC(C)Nc6nc(-c7ccccc7)nc7[nH]c(C(F)(F)F)cc67)nc6[nH]c(C)cc56)C4)c3)nc2[nH]1
• InChI: InChI=1S/C49H44F4N12O/c1-23(54-44-35-22-38(49(51,52)53)59-47(35)61-40(60-44)26-8-5-4-6-9-26)16-27-10-7-11-36(50)39(27)48-64-43-34(18-25(3)56-43)46(65-48)58-31-19-29(20-31)32-21-28(12-15-37(32)66)41-62-42-33(17-24(2)55-42)45(63-41)57-30-13-14-30/h4-12,15,17-18,21-23,29-31,66H,13-14,16,19-20H2,1-3H3,(H2,54,59,60,61)(H2,55,57,62,63)(H2,56,58,64,65)
• InChIKey: UCGBWLVWUKIZMK-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 181.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.97
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol?

The IUPAC name of 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol (CID 167135617) is 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol.

What is the SMILES notation for 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol?

The canonical SMILES for 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol is Cc1cc2c(NC3CC3)nc(-c3ccc(O)c(C4CC(Nc5nc(-c6c(F)cccc6CC(C)Nc6nc(-c7ccccc7)nc7[nH]c(C(F)(F)F)cc67)nc6[nH]c(C)cc56)C4)c3)nc2[nH]1.

What is the InChIKey of 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol?

The InChIKey is UCGBWLVWUKIZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F4N12O/c1-23(54-44-35-22-38(49(51,52)53)59-47(35)61-40(60-44)26-8-5-4-6-9-26)16-27-10-7-11-36(50)39(27)48-64-43-34(18-25(3)56-43)46(65-48)58-31-19-29(20-31)32-21-28(12-15-37(32)66)41-62-42-33(17-24(2)55-42)45(63-41)57-30-13-14-30/h4-12,15,17-18,21-23,29-31,66H,13-14,16,19-20H2,1-3H3,(H2,54,59,60,61)(H2,55,57,62,63)(H2,56,58,64,65).

What are the key properties of 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol?

4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol has a molecular weight of 892.97 g/mol, XLogP of 10.96, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[3-[[2-[2-fluoro-6-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]phenol is sourced from PubChem (CID 167135617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).