3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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

C61H58F4N14O4 — CID 155027520

IUPAC3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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(Nc4nc(-c5cccc(C(=O)N6CCN7c8ccc(Nc9ncc(F)c(-c%10cc(F)c%11nc(C)n(C(C)C)c%11c%10)n9)cc8OCC7C6)c5)c(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1
InChIInChI=1S/C61H58F4N14O4/c1-8-74-26-42-30-83-51-24-40(13-15-47(51)79(42)52(80)28-74)70-61-72-55(53(65)56(73-61)38-20-44(63)58-49(22-38)78(32(4)5)34(7)68-58)35-10-9-11-36(18-35)59(81)75-16-17-76-41(27-75)29-82-50-23-39(12-14-46(50)76)69-60-66-25-45(64)54(71-60)37-19-43(62)57-48(21-37)77(31(2)3)33(6)67-57/h9-15,18-25,31-32,41-42H,8,16-17,26-30H2,1-7H3,(H,66,69,71)(H,70,72,73)
InChIKeyVPIQPBFRXMIVAW-UHFFFAOYSA-N
MW1127.22 g/mol
LogP10.94
Rot. Bonds11

About 3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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 155027520) has the molecular formula C61H58F4N14O4 and a molecular weight of 1127.22 g/mol. Its IUPAC name is 3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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 CID155027520
Molecular FormulaC61H58F4N14O4
Molecular Weight1127.22 g/mol
Exact Mass1126.47
IUPAC Name3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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(Nc4nc(-c5cccc(C(=O)N6CCN7c8ccc(Nc9ncc(F)c(-c%10cc(F)c%11nc(C)n(C(C)C)c%11c%10)n9)cc8OCC7C6)c5)c(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1
InChIInChI=1S/C61H58F4N14O4/c1-8-74-26-42-30-83-51-24-40(13-15-47(51)79(42)52(80)28-74)70-61-72-55(53(65)56(73-61)38-20-44(63)58-49(22-38)78(32(4)5)34(7)68-58)35-10-9-11-36(18-35)59(81)75-16-17-76-41(27-75)29-82-50-23-39(12-14-46(50)76)69-60-66-25-45(64)54(71-60)37-19-43(62)57-48(21-37)77(31(2)3)33(6)67-57/h9-15,18-25,31-32,41-42H,8,16-17,26-30H2,1-7H3,(H,66,69,71)(H,70,72,73)
InChIKeyVPIQPBFRXMIVAW-UHFFFAOYSA-N
XLogP10.94
TPSA176.82 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.22
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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 155027520) is 3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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(Nc4nc(-c5cccc(C(=O)N6CCN7c8ccc(Nc9ncc(F)c(-c%10cc(F)c%11nc(C)n(C(C)C)c%11c%10)n9)cc8OCC7C6)c5)c(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.
What is the InChIKey of 3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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 VPIQPBFRXMIVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58F4N14O4/c1-8-74-26-42-30-83-51-24-40(13-15-47(51)79(42)52(80)28-74)70-61-72-55(53(65)56(73-61)38-20-44(63)58-49(22-38)78(32(4)5)34(7)68-58)35-10-9-11-36(18-35)59(81)75-16-17-76-41(27-75)29-82-50-23-39(12-14-46(50)76)69-60-66-25-45(64)54(71-60)37-19-43(62)57-48(21-37)77(31(2)3)33(6)67-57/h9-15,18-25,31-32,41-42H,8,16-17,26-30H2,1-7H3,(H,66,69,71)(H,70,72,73).
What are the key properties of 3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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 1127.22 g/mol, XLogP of 10.94, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[[5-fluoro-4-[3-[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]benzoxazine-3-carbonyl]phenyl]-6-(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 155027520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).