4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine

C206H235F24N39O11 — CID 163953707

IUPAC4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine
SMILESCC(=O)CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.CC(=O)NCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCC#N)CC5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCC(F)(F)F)CC5)c(F)c4)ncc3F)cc21.CNC(=O)CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.CNCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.COCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1
InChIInChI=1S/2C30H35F3N6O2.C30H34F3N5O2.C29H31F6N5O.C29H35F3N6O.C29H31F3N6O.C29H34F3N5O2/c1-18(2)39-12-13-41-29-24(32)14-20(15-26(29)39)28-25(33)17-35-30(37-28)36-21-4-5-22(23(31)16-21)19-6-9-38(10-7-19)11-8-27(40)34-3;1-18(2)39-12-13-41-29-25(32)14-21(15-27(29)39)28-26(33)17-35-30(37-28)36-22-4-5-23(24(31)16-22)20-6-9-38(10-7-20)11-8-34-19(3)40;1-18(2)38-12-13-40-29-25(32)14-21(15-27(29)38)28-26(33)17-34-30(36-28)35-22-4-5-23(24(31)16-22)20-7-10-37(11-8-20)9-6-19(3)39;1-17(2)40-11-12-41-27-23(31)13-19(14-25(27)40)26-24(32)16-36-28(38-26)37-20-3-4-21(22(30)15-20)18-5-8-39(9-6-18)10-7-29(33,34)35;1-18(2)38-12-13-39-28-24(31)14-20(15-26(28)38)27-25(32)17-34-29(36-27)35-21-4-5-22(23(30)16-21)19-6-9-37(10-7-19)11-8-33-3;1-18(2)38-12-13-39-28-24(31)14-20(15-26(28)38)27-25(32)17-34-29(36-27)35-21-4-5-22(23(30)16-21)19-6-10-37(11-7-19)9-3-8-33;1-18(2)37-11-13-39-28-24(31)14-20(15-26(28)37)27-25(32)17-33-29(35-27)34-21-4-5-22(23(30)16-21)19-6-8-36(9-7-19)10-12-38-3/h4-5,14-19H,6-13H2,1-3H3,(H,34,40)(H,35,36,37);4-5,14-18,20H,6-13H2,1-3H3,(H,34,40)(H,35,36,37);4-5,14-18,20H,6-13H2,1-3H3,(H,34,35,36);3-4,13-18H,5-12H2,1-2H3,(H,36,37,38);4-5,14-19,33H,6-13H2,1-3H3,(H,34,35,36);4-5,14-19H,3,6-7,9-13H2,1-2H3,(H,34,35,36);4-5,14-19H,6-13H2,1-3H3,(H,33,34,35)
InChIKeySBNXODDPASXPQJ-UHFFFAOYSA-N
MW3889.36 g/mol
LogP40.62
Rot. Bonds54

About 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine

4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine (PubChem CID 163953707) has the molecular formula C206H235F24N39O11 and a molecular weight of 3889.36 g/mol. Its IUPAC name is 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine
PubChem CID163953707
Molecular FormulaC206H235F24N39O11
Molecular Weight3889.36 g/mol
Exact Mass3886.86
IUPAC Name4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine
SMILESCC(=O)CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.CC(=O)NCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCC#N)CC5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCC(F)(F)F)CC5)c(F)c4)ncc3F)cc21.CNC(=O)CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.CNCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.COCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1
InChIInChI=1S/2C30H35F3N6O2.C30H34F3N5O2.C29H31F6N5O.C29H35F3N6O.C29H31F3N6O.C29H34F3N5O2/c1-18(2)39-12-13-41-29-24(32)14-20(15-26(29)39)28-25(33)17-35-30(37-28)36-21-4-5-22(23(31)16-21)19-6-9-38(10-7-19)11-8-27(40)34-3;1-18(2)39-12-13-41-29-25(32)14-21(15-27(29)39)28-26(33)17-35-30(37-28)36-22-4-5-23(24(31)16-22)20-6-9-38(10-7-20)11-8-34-19(3)40;1-18(2)38-12-13-40-29-25(32)14-21(15-27(29)38)28-26(33)17-34-30(36-28)35-22-4-5-23(24(31)16-22)20-7-10-37(11-8-20)9-6-19(3)39;1-17(2)40-11-12-41-27-23(31)13-19(14-25(27)40)26-24(32)16-36-28(38-26)37-20-3-4-21(22(30)15-20)18-5-8-39(9-6-18)10-7-29(33,34)35;1-18(2)38-12-13-39-28-24(31)14-20(15-26(28)38)27-25(32)17-34-29(36-27)35-21-4-5-22(23(30)16-21)19-6-9-37(10-7-19)11-8-33-3;1-18(2)38-12-13-39-28-24(31)14-20(15-26(28)38)27-25(32)17-34-29(36-27)35-21-4-5-22(23(30)16-21)19-6-10-37(11-7-19)9-3-8-33;1-18(2)37-11-13-39-28-24(31)14-20(15-26(28)37)27-25(32)17-33-29(35-27)34-21-4-5-22(23(30)16-21)19-6-8-36(9-7-19)10-12-38-3/h4-5,14-19H,6-13H2,1-3H3,(H,34,40)(H,35,36,37);4-5,14-18,20H,6-13H2,1-3H3,(H,34,40)(H,35,36,37);4-5,14-18,20H,6-13H2,1-3H3,(H,34,35,36);3-4,13-18H,5-12H2,1-2H3,(H,36,37,38);4-5,14-19,33H,6-13H2,1-3H3,(H,34,35,36);4-5,14-19H,3,6-7,9-13H2,1-2H3,(H,34,35,36);4-5,14-19H,6-13H2,1-3H3,(H,33,34,35)
InChIKeySBNXODDPASXPQJ-UHFFFAOYSA-N
XLogP40.62
TPSA494.96 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds54
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003889.36
LogP ≤ 540.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Analyze 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine (CID 163953707) is 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine is CC(=O)CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.CC(=O)NCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCC#N)CC5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCC(F)(F)F)CC5)c(F)c4)ncc3F)cc21.CNC(=O)CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.CNCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.COCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2F)CC1.
What is the InChIKey of 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine?
The InChIKey is SBNXODDPASXPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H35F3N6O2.C30H34F3N5O2.C29H31F6N5O.C29H35F3N6O.C29H31F3N6O.C29H34F3N5O2/c1-18(2)39-12-13-41-29-24(32)14-20(15-26(29)39)28-25(33)17-35-30(37-28)36-21-4-5-22(23(31)16-21)19-6-9-38(10-7-19)11-8-27(40)34-3;1-18(2)39-12-13-41-29-25(32)14-21(15-27(29)39)28-26(33)17-35-30(37-28)36-22-4-5-23(24(31)16-22)20-6-9-38(10-7-20)11-8-34-19(3)40;1-18(2)38-12-13-40-29-25(32)14-21(15-27(29)38)28-26(33)17-34-30(36-28)35-22-4-5-23(24(31)16-22)20-7-10-37(11-8-20)9-6-19(3)39;1-17(2)40-11-12-41-27-23(31)13-19(14-25(27)40)26-24(32)16-36-28(38-26)37-20-3-4-21(22(30)15-20)18-5-8-39(9-6-18)10-7-29(33,34)35;1-18(2)38-12-13-39-28-24(31)14-20(15-26(28)38)27-25(32)17-34-29(36-27)35-21-4-5-22(23(30)16-21)19-6-9-37(10-7-19)11-8-33-3;1-18(2)38-12-13-39-28-24(31)14-20(15-26(28)38)27-25(32)17-34-29(36-27)35-21-4-5-22(23(30)16-21)19-6-10-37(11-7-19)9-3-8-33;1-18(2)37-11-13-39-28-24(31)14-20(15-26(28)37)27-25(32)17-33-29(35-27)34-21-4-5-22(23(30)16-21)19-6-8-36(9-7-19)10-12-38-3/h4-5,14-19H,6-13H2,1-3H3,(H,34,40)(H,35,36,37);4-5,14-18,20H,6-13H2,1-3H3,(H,34,40)(H,35,36,37);4-5,14-18,20H,6-13H2,1-3H3,(H,34,35,36);3-4,13-18H,5-12H2,1-2H3,(H,36,37,38);4-5,14-19,33H,6-13H2,1-3H3,(H,34,35,36);4-5,14-19H,3,6-7,9-13H2,1-2H3,(H,34,35,36);4-5,14-19H,6-13H2,1-3H3,(H,33,34,35).
What are the key properties of 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine?
4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine has a molecular weight of 3889.36 g/mol, XLogP of 40.62, 54 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[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]piperidin-1-yl]butan-2-one;N-[2-[4-[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]piperidin-1-yl]ethyl]acetamide;3-[4-[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]piperidin-1-yl]-N-methylpropanamide;3-[4-[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]piperidin-1-yl]propanenitrile;5-fluoro-N-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-[1-[2-(methylamino)ethyl]piperidin-4-yl]phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)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-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 163953707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).