N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine

C157H172F18N28O13S3 — CID 163441545

IUPACN-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(CN(C)S(C)(=O)=O)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(NC5CCOC5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CC(C)N(C)C(C)C5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)C(C)(C)C5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CNS(C)(=O)=O)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCCCS5(=O)=O)c(F)c4)ncc3F)cc21
InChIInChI=1S/2C29H34F3N5O.C26H27F3N4O2.C25H26F3N5O3S.C25H27F3N4O3S.C23H24F3N5O3S/c1-16(2)37-8-9-38-28-24(31)12-20(13-26(28)37)27-25(32)15-33-29(35-27)34-21-6-7-22(23(30)14-21)19-10-17(3)36(5)18(4)11-19;1-17(2)37-10-11-38-27-23(31)12-19(13-25(27)37)26-24(32)16-33-28(35-26)34-20-6-7-21(22(30)14-20)18-8-9-36(5)29(3,4)15-18;1-15(2)33-6-8-35-26-21(28)9-16(10-24(26)33)19-12-25(30-13-22(19)29)32-17-3-4-23(20(27)11-17)31-18-5-7-34-14-18;1-15(2)32-8-9-36-24-19(27)11-16(12-22(24)32)23-20(28)14-29-25(31-23)30-17-5-6-21(18(26)13-17)33-7-3-4-10-37(33,34)35;1-15(2)32-7-8-35-25-21(27)9-17(10-23(25)32)19-12-24(29-13-22(19)28)30-18-6-5-16(20(26)11-18)14-31(3)36(4,33)34;1-13(2)31-6-7-34-22-18(25)8-15(9-20(22)31)21-19(26)12-27-23(30-21)29-16-5-4-14(17(24)10-16)11-28-35(3,32)33/h6-7,12-19H,8-11H2,1-5H3,(H,33,34,35);6-7,12-14,16-18H,8-11,15H2,1-5H3,(H,33,34,35);3-4,9-13,15,18,31H,5-8,14H2,1-2H3,(H,30,32);5-6,11-15H,3-4,7-10H2,1-2H3,(H,29,30,31);5-6,9-13,15H,7-8,14H2,1-4H3,(H,29,30);4-5,8-10,12-13,28H,6-7,11H2,1-3H3,(H,27,29,30)
InChIKeyAYYXHSXKZKGQQI-UHFFFAOYSA-N
MW3097.45 g/mol
LogP32.43
Rot. Bonds35

About N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine

N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 163441545) has the molecular formula C157H172F18N28O13S3 and a molecular weight of 3097.45 g/mol. Its IUPAC name is N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine
PubChem CID163441545
Molecular FormulaC157H172F18N28O13S3
Molecular Weight3097.45 g/mol
Exact Mass3095.25
IUPAC NameN-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(CN(C)S(C)(=O)=O)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(NC5CCOC5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CC(C)N(C)C(C)C5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)C(C)(C)C5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CNS(C)(=O)=O)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCCCS5(=O)=O)c(F)c4)ncc3F)cc21
InChIInChI=1S/2C29H34F3N5O.C26H27F3N4O2.C25H26F3N5O3S.C25H27F3N4O3S.C23H24F3N5O3S/c1-16(2)37-8-9-38-28-24(31)12-20(13-26(28)37)27-25(32)15-33-29(35-27)34-21-6-7-22(23(30)14-21)19-10-17(3)36(5)18(4)11-19;1-17(2)37-10-11-38-27-23(31)12-19(13-25(27)37)26-24(32)16-33-28(35-26)34-20-6-7-21(22(30)14-20)18-8-9-36(5)29(3,4)15-18;1-15(2)33-6-8-35-26-21(28)9-16(10-24(26)33)19-12-25(30-13-22(19)29)32-17-3-4-23(20(27)11-17)31-18-5-7-34-14-18;1-15(2)32-8-9-36-24-19(27)11-16(12-22(24)32)23-20(28)14-29-25(31-23)30-17-5-6-21(18(26)13-17)33-7-3-4-10-37(33,34)35;1-15(2)32-7-8-35-25-21(27)9-17(10-23(25)32)19-12-24(29-13-22(19)28)30-18-6-5-16(20(26)11-18)14-31(3)36(4,33)34;1-13(2)31-6-7-34-22-18(25)8-15(9-20(22)31)21-19(26)12-27-23(30-21)29-16-5-4-14(17(24)10-16)11-28-35(3,32)33/h6-7,12-19H,8-11H2,1-5H3,(H,33,34,35);6-7,12-14,16-18H,8-11,15H2,1-5H3,(H,33,34,35);3-4,9-13,15,18,31H,5-8,14H2,1-2H3,(H,30,32);5-6,11-15H,3-4,7-10H2,1-2H3,(H,29,30,31);5-6,9-13,15H,7-8,14H2,1-4H3,(H,29,30);4-5,8-10,12-13,28H,6-7,11H2,1-3H3,(H,27,29,30)
InChIKeyAYYXHSXKZKGQQI-UHFFFAOYSA-N
XLogP32.43
TPSA424.57 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds35
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003097.45
LogP ≤ 532.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Analyze N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine (CID 163441545) is N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(CN(C)S(C)(=O)=O)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(NC5CCOC5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CC(C)N(C)C(C)C5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)C(C)(C)C5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(CNS(C)(=O)=O)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCCCS5(=O)=O)c(F)c4)ncc3F)cc21.
What is the InChIKey of N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is AYYXHSXKZKGQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H34F3N5O.C26H27F3N4O2.C25H26F3N5O3S.C25H27F3N4O3S.C23H24F3N5O3S/c1-16(2)37-8-9-38-28-24(31)12-20(13-26(28)37)27-25(32)15-33-29(35-27)34-21-6-7-22(23(30)14-21)19-10-17(3)36(5)18(4)11-19;1-17(2)37-10-11-38-27-23(31)12-19(13-25(27)37)26-24(32)16-33-28(35-26)34-20-6-7-21(22(30)14-20)18-8-9-36(5)29(3,4)15-18;1-15(2)33-6-8-35-26-21(28)9-16(10-24(26)33)19-12-25(30-13-22(19)29)32-17-3-4-23(20(27)11-17)31-18-5-7-34-14-18;1-15(2)32-8-9-36-24-19(27)11-16(12-22(24)32)23-20(28)14-29-25(31-23)30-17-5-6-21(18(26)13-17)33-7-3-4-10-37(33,34)35;1-15(2)32-7-8-35-25-21(27)9-17(10-23(25)32)19-12-24(29-13-22(19)28)30-18-6-5-16(20(26)11-18)14-31(3)36(4,33)34;1-13(2)31-6-7-34-22-18(25)8-15(9-20(22)31)21-19(26)12-27-23(30-21)29-16-5-4-14(17(24)10-16)11-28-35(3,32)33/h6-7,12-19H,8-11H2,1-5H3,(H,33,34,35);6-7,12-14,16-18H,8-11,15H2,1-5H3,(H,33,34,35);3-4,9-13,15,18,31H,5-8,14H2,1-2H3,(H,30,32);5-6,11-15H,3-4,7-10H2,1-2H3,(H,29,30,31);5-6,9-13,15H,7-8,14H2,1-4H3,(H,29,30);4-5,8-10,12-13,28H,6-7,11H2,1-3H3,(H,27,29,30).
What are the key properties of N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 3097.45 g/mol, XLogP of 32.43, 35 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]phenyl]methyl]-N-methylmethanesulfonamide;2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-1-N-(oxolan-3-yl)benzene-1,4-diamine;N-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,2-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1,2,6-trimethylpiperidin-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 163441545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).