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

C27H27F2N7O4S — CID 139575967

IUPAC8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(S(C)(=O)=O)CC(=O)N54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H27F2N7O4S/c1-14(2)35-15(3)31-26-19(28)7-16(8-22(26)35)25-20(29)10-30-27(33-25)32-17-5-6-21-23(9-17)40-13-18-11-34(41(4,38)39)12-24(37)36(18)21/h5-10,14,18H,11-13H2,1-4H3,(H,30,32,33)
InChIKeyMMYRFWQMVJBDML-UHFFFAOYSA-N
MW583.62 g/mol
LogP3.77
Rot. Bonds5

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

8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one (PubChem CID 139575967) has the molecular formula C27H27F2N7O4S and a molecular weight of 583.62 g/mol. Its IUPAC name is 8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one
PubChem CID139575967
Molecular FormulaC27H27F2N7O4S
Molecular Weight583.62 g/mol
Exact Mass583.18
IUPAC Name8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(S(C)(=O)=O)CC(=O)N54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H27F2N7O4S/c1-14(2)35-15(3)31-26-19(28)7-16(8-22(26)35)25-20(29)10-30-27(33-25)32-17-5-6-21-23(9-17)40-13-18-11-34(41(4,38)39)12-24(37)36(18)21/h5-10,14,18H,11-13H2,1-4H3,(H,30,32,33)
InChIKeyMMYRFWQMVJBDML-UHFFFAOYSA-N
XLogP3.77
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one?
The IUPAC name of 8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one (CID 139575967) is 8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one.
What is the SMILES notation for 8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one?
The canonical SMILES for 8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(S(C)(=O)=O)CC(=O)N54)ncc3F)cc2n1C(C)C.
What is the InChIKey of 8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one?
The InChIKey is MMYRFWQMVJBDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O4S/c1-14(2)35-15(3)31-26-19(28)7-16(8-22(26)35)25-20(29)10-30-27(33-25)32-17-5-6-21-23(9-17)40-13-18-11-34(41(4,38)39)12-24(37)36(18)21/h5-10,14,18H,11-13H2,1-4H3,(H,30,32,33).
What are the key properties of 8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one?
8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one has a molecular weight of 583.62 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-methylsulfonyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 139575967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).