1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione

C25H19F4N9O3 — CID 23646316

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 23646316) has the molecular formula C25H19F4N9O3 and a molecular weight of 569.48 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
• PubChem CID: 23646316
• Molecular Formula: C25H19F4N9O3
• Molecular Weight: 569.48 g/mol
• Exact Mass: 569.15
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
• SMILES: CN(C)Cc1nccn1-c1ccc(-n2c(=O)[nH]c3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2=O)c(F)c1
• InChI: InChI=1S/C25H19F4N9O3/c1-35(2)11-18-31-7-8-36(18)12-3-5-16(15(26)10-12)37-23(39)20-19(32-24(37)40)21(25(27,28)29)33-38(20)13-4-6-17-14(9-13)22(30)34-41-17/h3-10H,11H2,1-2H3,(H2,30,34)(H,32,40)
• InChIKey: RLHFVSLDOHVUEA-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 145.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (CID 23646316) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is CN(C)Cc1nccn1-c1ccc(-n2c(=O)[nH]c3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2=O)c(F)c1.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?

The InChIKey is RLHFVSLDOHVUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N9O3/c1-35(2)11-18-31-7-8-36(18)12-3-5-16(15(26)10-12)37-23(39)20-19(32-24(37)40)21(25(27,28)29)33-38(20)13-4-6-17-14(9-13)22(30)34-41-17/h3-10H,11H2,1-2H3,(H2,30,34)(H,32,40).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 569.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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]imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 23646316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).