N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

C60H60F4N14O4S — CID 139575851

About N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 139575851) has the molecular formula C60H60F4N14O4S and a molecular weight of 1149.29 g/mol. Its IUPAC name is N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.

Molecular Properties

• Compound Name: N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
• PubChem CID: 139575851
• Molecular Formula: C60H60F4N14O4S
• Molecular Weight: 1149.29 g/mol
• Exact Mass: 1148.46
• IUPAC Name: N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(S(=O)(=O)CCc6nc(Nc7ccc8c(c7)OCC7CN(c9ccccc9)CCN87)nc(-c7cc(F)c8nc(C)n(C(C)C)c8c7)c6F)CCN54)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C60H60F4N14O4S/c1-33(2)77-35(5)66-57-44(61)22-37(24-50(57)77)55-46(63)28-65-59(71-55)68-39-12-14-49-52(26-39)82-32-43-30-74(18-20-76(43)49)83(79,80)21-16-47-54(64)56(38-23-45(62)58-51(25-38)78(34(3)4)36(6)67-58)72-60(70-47)69-40-13-15-48-53(27-40)81-31-42-29-73(17-19-75(42)48)41-10-8-7-9-11-41/h7-15,22-28,33-34,42-43H,16-21,29-32H2,1-6H3,(H,65,68,71)(H,69,70,72)
• InChIKey: UMRXHHFPPSPCKV-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 176.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.29
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?

The IUPAC name of N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 139575851) is N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.

What is the SMILES notation for N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?

The canonical SMILES for N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(S(=O)(=O)CCc6nc(Nc7ccc8c(c7)OCC7CN(c9ccccc9)CCN87)nc(-c7cc(F)c8nc(C)n(C(C)C)c8c7)c6F)CCN54)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?

The InChIKey is UMRXHHFPPSPCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60F4N14O4S/c1-33(2)77-35(5)66-57-44(61)22-37(24-50(57)77)55-46(63)28-65-59(71-55)68-39-12-14-49-52(26-39)82-32-43-30-74(18-20-76(43)49)83(79,80)21-16-47-54(64)56(38-23-45(62)58-51(25-38)78(34(3)4)36(6)67-58)72-60(70-47)69-40-13-15-48-53(27-40)81-31-42-29-73(17-19-75(42)48)41-10-8-7-9-11-41/h7-15,22-28,33-34,42-43H,16-21,29-32H2,1-6H3,(H,65,68,71)(H,69,70,72).

What are the key properties of N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?

N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 1149.29 g/mol, XLogP of 10.67, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-4-[2-[[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]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 139575851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).