3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C25H26F4N6O2 — CID 66581590

About 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581590) has the molecular formula C25H26F4N6O2 and a molecular weight of 518.52 g/mol. Its IUPAC name is 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 66581590
• Molecular Formula: C25H26F4N6O2
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.21
• IUPAC Name: 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: NCCCN(CCN)Cc1ccc(-n2cc3cc(-c4ccccc4OC(F)(F)F)[nH]c3nc2=O)cc1F
• InChI: InChI=1S/C25H26F4N6O2/c26-20-13-18(7-6-16(20)14-34(11-9-31)10-3-8-30)35-15-17-12-21(32-23(17)33-24(35)36)19-4-1-2-5-22(19)37-25(27,28)29/h1-2,4-7,12-13,15H,3,8-11,14,30-31H2,(H,32,33,36)
• InChIKey: RQGKAJPAMGSLHV-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 115.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581590) is 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCN(CCN)Cc1ccc(-n2cc3cc(-c4ccccc4OC(F)(F)F)[nH]c3nc2=O)cc1F.

What is the InChIKey of 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is RQGKAJPAMGSLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O2/c26-20-13-18(7-6-16(20)14-34(11-9-31)10-3-8-30)35-15-17-12-21(32-23(17)33-24(35)36)19-4-1-2-5-22(19)37-25(27,28)29/h1-2,4-7,12-13,15H,3,8-11,14,30-31H2,(H,32,33,36).

What are the key properties of 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 518.52 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-aminoethyl(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-[2-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).