2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C28H32F2N6O2 — CID 139390068

IUPAC2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCN(C(=O)CN(C)C)C5)ncc3F)cc21
InChIInChI=1S/C28H32F2N6O2/c1-17(2)36-9-10-38-27-22(29)12-20(13-24(27)36)26-23(30)14-31-28(33-26)32-21-6-5-19-15-35(8-7-18(19)11-21)25(37)16-34(3)4/h5-6,11-14,17H,7-10,15-16H2,1-4H3,(H,31,32,33)
InChIKeyJAMUFNNBMXMUIC-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.22
Rot. Bonds6

About 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 139390068) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID139390068
Molecular FormulaC28H32F2N6O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCN(C(=O)CN(C)C)C5)ncc3F)cc21
InChIInChI=1S/C28H32F2N6O2/c1-17(2)36-9-10-38-27-22(29)12-20(13-24(27)36)26-23(30)14-31-28(33-26)32-21-6-5-19-15-35(8-7-18(19)11-21)25(37)16-34(3)4/h5-6,11-14,17H,7-10,15-16H2,1-4H3,(H,31,32,33)
InChIKeyJAMUFNNBMXMUIC-UHFFFAOYSA-N
XLogP4.22
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 139390068) is 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCN(C(=O)CN(C)C)C5)ncc3F)cc21.
What is the InChIKey of 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is JAMUFNNBMXMUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-17(2)36-9-10-38-27-22(29)12-20(13-24(27)36)26-23(30)14-31-28(33-26)32-21-6-5-19-15-35(8-7-18(19)11-21)25(37)16-34(3)4/h5-6,11-14,17H,7-10,15-16H2,1-4H3,(H,31,32,33).
What are the key properties of 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 522.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 139390068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).