1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone

C28H29F2N7O2 — CID 139575888

IUPAC1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
SMILESCC(=O)N1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1
InChIInChI=1S/C28H29F2N7O2/c1-15(2)37-16(3)32-27-21(29)9-18(10-24(27)37)26-22(30)12-31-28(34-26)33-19-5-6-23-25(11-19)39-14-20-13-35(17(4)38)7-8-36(20)23/h5-6,9-12,15,20H,7-8,13-14H2,1-4H3,(H,31,33,34)
InChIKeyTVSCWKZBCIAJAF-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.83
Rot. Bonds4

About 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone

1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone (PubChem CID 139575888) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
PubChem CID139575888
Molecular FormulaC28H29F2N7O2
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Name1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
SMILESCC(=O)N1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1
InChIInChI=1S/C28H29F2N7O2/c1-15(2)37-16(3)32-27-21(29)9-18(10-24(27)37)26-22(30)12-31-28(34-26)33-19-5-6-23-25(11-19)39-14-20-13-35(17(4)38)7-8-36(20)23/h5-6,9-12,15,20H,7-8,13-14H2,1-4H3,(H,31,33,34)
InChIKeyTVSCWKZBCIAJAF-UHFFFAOYSA-N
XLogP4.83
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
The IUPAC name of 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone (CID 139575888) is 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone.
What is the SMILES notation for 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
The canonical SMILES for 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone is CC(=O)N1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.
What is the InChIKey of 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
The InChIKey is TVSCWKZBCIAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-15(2)37-16(3)32-27-21(29)9-18(10-24(27)37)26-22(30)12-31-28(34-26)33-19-5-6-23-25(11-19)39-14-20-13-35(17(4)38)7-8-36(20)23/h5-6,9-12,15,20H,7-8,13-14H2,1-4H3,(H,31,33,34).
What are the key properties of 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone?
1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone has a molecular weight of 533.58 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone is sourced from PubChem (CID 139575888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).