6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one

C25H23F4N5O3 — CID 139409796

IUPAC6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc21
InChIInChI=1S/C25H23F4N5O3/c1-13(2)34-19-8-16(9-20(37-25(27,28)29)23(19)36-12-21(34)35)22-18(26)11-31-24(33-22)32-17-4-3-15-10-30-6-5-14(15)7-17/h3-4,7-9,11,13,30H,5-6,10,12H2,1-2H3,(H,31,32,33)
InChIKeyUTJGCKHBQGWOGJ-UHFFFAOYSA-N
MW517.48 g/mol
LogP4.70
Rot. Bonds5

About 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one

6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one (PubChem CID 139409796) has the molecular formula C25H23F4N5O3 and a molecular weight of 517.48 g/mol. Its IUPAC name is 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one
PubChem CID139409796
Molecular FormulaC25H23F4N5O3
Molecular Weight517.48 g/mol
Exact Mass517.17
IUPAC Name6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one
SMILESCC(C)N1C(=O)COc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc21
InChIInChI=1S/C25H23F4N5O3/c1-13(2)34-19-8-16(9-20(37-25(27,28)29)23(19)36-12-21(34)35)22-18(26)11-31-24(33-22)32-17-4-3-15-10-30-6-5-14(15)7-17/h3-4,7-9,11,13,30H,5-6,10,12H2,1-2H3,(H,31,32,33)
InChIKeyUTJGCKHBQGWOGJ-UHFFFAOYSA-N
XLogP4.70
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one (CID 139409796) is 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one is CC(C)N1C(=O)COc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc5c(c4)CCNC5)ncc3F)cc21.
What is the InChIKey of 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one?
The InChIKey is UTJGCKHBQGWOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O3/c1-13(2)34-19-8-16(9-20(37-25(27,28)29)23(19)36-12-21(34)35)22-18(26)11-31-24(33-22)32-17-4-3-15-10-30-6-5-14(15)7-17/h3-4,7-9,11,13,30H,5-6,10,12H2,1-2H3,(H,31,32,33).
What are the key properties of 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one?
6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one has a molecular weight of 517.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one is sourced from PubChem (CID 139409796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).