1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one

C28H24F3N7O2 — CID 22086975

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 22086975) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 22086975
• Molecular Formula: C28H24F3N7O2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CN(C)Cc1ccccc1-c1ccc(N2CNc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
• InChI: InChI=1S/C28H24F3N7O2/c1-36(2)14-17-5-3-4-6-20(17)16-7-9-18(10-8-16)37-15-33-23-24(27(37)39)38(34-25(23)28(29,30)31)19-11-12-22-21(13-19)26(32)35-40-22/h3-13,33H,14-15H2,1-2H3,(H2,32,35)
• InChIKey: WNKVDNSACGSTII-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 105.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one (CID 22086975) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one is CN(C)Cc1ccccc1-c1ccc(N2CNc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is WNKVDNSACGSTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-36(2)14-17-5-3-4-6-20(17)16-7-9-18(10-8-16)37-15-33-23-24(27(37)39)38(34-25(23)28(29,30)31)19-11-12-22-21(13-19)26(32)35-40-22/h3-13,33H,14-15H2,1-2H3,(H2,32,35).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one?

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 547.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 22086975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).