3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one

C28H29F2N7O2 — CID 139575966

IUPAC3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one
SMILESCCN1CC(=O)N2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1
InChIInChI=1S/C28H29F2N7O2/c1-5-35-12-19-14-39-24-10-18(6-7-22(24)37(19)25(38)13-35)33-28-31-11-21(30)26(34-28)17-8-20(29)27-23(9-17)36(15(2)3)16(4)32-27/h6-11,15,19H,5,12-14H2,1-4H3,(H,31,33,34)
InChIKeyNVMFEHKQATUBEX-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.83
Rot. Bonds5

About 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one

3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one (PubChem CID 139575966) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one
PubChem CID139575966
Molecular FormulaC28H29F2N7O2
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Name3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one
SMILESCCN1CC(=O)N2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1
InChIInChI=1S/C28H29F2N7O2/c1-5-35-12-19-14-39-24-10-18(6-7-22(24)37(19)25(38)13-35)33-28-31-11-21(30)26(34-28)17-8-20(29)27-23(9-17)36(15(2)3)16(4)32-27/h6-11,15,19H,5,12-14H2,1-4H3,(H,31,33,34)
InChIKeyNVMFEHKQATUBEX-UHFFFAOYSA-N
XLogP4.83
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one?
The IUPAC name of 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one (CID 139575966) is 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one.
What is the SMILES notation for 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one?
The canonical SMILES for 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one is CCN1CC(=O)N2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.
What is the InChIKey of 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one?
The InChIKey is NVMFEHKQATUBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-5-35-12-19-14-39-24-10-18(6-7-22(24)37(19)25(38)13-35)33-28-31-11-21(30)26(34-28)17-8-20(29)27-23(9-17)36(15(2)3)16(4)32-27/h6-11,15,19H,5,12-14H2,1-4H3,(H,31,33,34).
What are the key properties of 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one?
3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one has a molecular weight of 533.58 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 139575966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).