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

C28H22F3N7O2 — CID 22086974

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILESCN(C)Cc1ccccc1-c1ccc(-n2cnc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2=O)cc1
InChIInChI=1S/C28H22F3N7O2/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/h3-13,15H,14H2,1-2H3,(H2,32,35)
InChIKeySJZACGUSACJVDL-UHFFFAOYSA-N
MW545.53 g/mol
LogP5.04
Rot. Bonds5

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

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 22086974) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID22086974
Molecular FormulaC28H22F3N7O2
Molecular Weight545.53 g/mol
Exact Mass545.18
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILESCN(C)Cc1ccccc1-c1ccc(-n2cnc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3c2=O)cc1
InChIInChI=1S/C28H22F3N7O2/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/h3-13,15H,14H2,1-2H3,(H2,32,35)
InChIKeySJZACGUSACJVDL-UHFFFAOYSA-N
XLogP5.04
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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)pyrazolo[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)pyrazolo[4,5-d]pyrimidin-7-one (CID 22086974) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[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)pyrazolo[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)pyrazolo[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)pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SJZACGUSACJVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2/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/h3-13,15H,14H2,1-2H3,(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)pyrazolo[4,5-d]pyrimidin-7-one?
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 545.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 22086974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).