N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine

C185H199F16N45O7 — CID 163442008

IUPACN-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine
SMILESC=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)n4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)nc4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)n4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)nc4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)nc4)ncc3F)cc2N1C(C)C.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5ccn(C)n5)cc4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5cn(C)cn5)cc4)ncc3F)cc21
InChIInChI=1S/C28H32F3N7O.C28H33F2N7O.C27H29F3N6O.C27H30F2N6O.C25H27F2N7O.2C25H24F2N6O/c1-16(2)38-17(3)15-39-26-20(29)12-18(13-23(26)38)25-21(30)14-32-28(35-25)34-24-7-6-22(27(31)33-24)37-10-8-19(9-11-37)36(4)5;1-17(2)37-18(3)16-38-27-22(29)12-19(13-24(27)37)26-23(30)15-32-28(34-26)33-20-6-7-25(31-14-20)36-10-8-21(9-11-36)35(4)5;1-15(2)36-16(3)14-37-25-20(28)11-18(12-22(25)36)24-21(29)13-31-27(34-24)33-23-6-5-19(26(30)32-23)17-7-9-35(4)10-8-17;1-16(2)35-17(3)15-36-26-21(28)11-19(12-24(26)35)25-22(29)14-31-27(33-25)32-20-5-6-23(30-13-20)18-7-9-34(4)10-8-18;1-15(2)34-16(3)14-35-24-19(26)10-17(11-21(24)34)23-20(27)13-30-25(32-23)31-18-4-5-22(29-12-18)33-8-6-28-7-9-33;1-15(2)33-8-9-34-24-19(26)10-17(11-22(24)33)23-20(27)12-28-25(31-23)30-18-6-4-16(5-7-18)21-13-32(3)14-29-21;1-15(2)33-10-11-34-24-19(26)12-17(13-22(24)33)23-20(27)14-28-25(30-23)29-18-6-4-16(5-7-18)21-8-9-32(3)31-21/h6-7,12-14,16,19H,3,8-11,15H2,1-2,4-5H3,(H,32,33,34,35);6-7,12-15,17,21H,3,8-11,16H2,1-2,4-5H3,(H,32,33,34);5-6,11-13,15,17H,3,7-10,14H2,1-2,4H3,(H,31,32,33,34);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,31,32,33);4-5,10-13,15,28H,3,6-9,14H2,1-2H3,(H,30,31,32);4-7,10-15H,8-9H2,1-3H3,(H,28,30,31);4-9,12-15H,10-11H2,1-3H3,(H,28,29,30)
InChIKeyAZIPUMVRLOYVGK-UHFFFAOYSA-N
MW3468.90 g/mol
LogP36.12
Rot. Bonds37

About N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine

N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine (PubChem CID 163442008) has the molecular formula C185H199F16N45O7 and a molecular weight of 3468.90 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine
PubChem CID163442008
Molecular FormulaC185H199F16N45O7
Molecular Weight3468.90 g/mol
Exact Mass3466.63
IUPAC NameN-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine
SMILESC=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)n4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)nc4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)n4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)nc4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)nc4)ncc3F)cc2N1C(C)C.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5ccn(C)n5)cc4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5cn(C)cn5)cc4)ncc3F)cc21
InChIInChI=1S/C28H32F3N7O.C28H33F2N7O.C27H29F3N6O.C27H30F2N6O.C25H27F2N7O.2C25H24F2N6O/c1-16(2)38-17(3)15-39-26-20(29)12-18(13-23(26)38)25-21(30)14-32-28(35-25)34-24-7-6-22(27(31)33-24)37-10-8-19(9-11-37)36(4)5;1-17(2)37-18(3)16-38-27-22(29)12-19(13-24(27)37)26-23(30)15-32-28(34-26)33-20-6-7-25(31-14-20)36-10-8-21(9-11-36)35(4)5;1-15(2)36-16(3)14-37-25-20(28)11-18(12-22(25)36)24-21(29)13-31-27(34-24)33-23-6-5-19(26(30)32-23)17-7-9-35(4)10-8-17;1-16(2)35-17(3)15-36-26-21(28)11-19(12-24(26)35)25-22(29)14-31-27(33-25)32-20-5-6-23(30-13-20)18-7-9-34(4)10-8-18;1-15(2)34-16(3)14-35-24-19(26)10-17(11-21(24)34)23-20(27)13-30-25(32-23)31-18-4-5-22(29-12-18)33-8-6-28-7-9-33;1-15(2)33-8-9-34-24-19(26)10-17(11-22(24)33)23-20(27)12-28-25(31-23)30-18-6-4-16(5-7-18)21-13-32(3)14-29-21;1-15(2)33-10-11-34-24-19(26)12-17(13-22(24)33)23-20(27)14-28-25(30-23)29-18-6-4-16(5-7-18)21-8-9-32(3)31-21/h6-7,12-14,16,19H,3,8-11,15H2,1-2,4-5H3,(H,32,33,34,35);6-7,12-15,17,21H,3,8-11,16H2,1-2,4-5H3,(H,32,33,34);5-6,11-13,15,17H,3,7-10,14H2,1-2,4H3,(H,31,32,33,34);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,31,32,33);4-5,10-13,15,28H,3,6-9,14H2,1-2H3,(H,30,31,32);4-7,10-15H,8-9H2,1-3H3,(H,28,30,31);4-9,12-15H,10-11H2,1-3H3,(H,28,29,30)
InChIKeyAZIPUMVRLOYVGK-UHFFFAOYSA-N
XLogP36.12
TPSA486.76 Ų
H-Bond Donors8
H-Bond Acceptors52
Rotatable Bonds37
Heavy Atoms253
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003468.90
LogP ≤ 536.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine (CID 163442008) is N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine is C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)n4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)nc4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)n4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)nc4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)nc4)ncc3F)cc2N1C(C)C.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5ccn(C)n5)cc4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5cn(C)cn5)cc4)ncc3F)cc21.
What is the InChIKey of N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine?
The InChIKey is AZIPUMVRLOYVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O.C28H33F2N7O.C27H29F3N6O.C27H30F2N6O.C25H27F2N7O.2C25H24F2N6O/c1-16(2)38-17(3)15-39-26-20(29)12-18(13-23(26)38)25-21(30)14-32-28(35-25)34-24-7-6-22(27(31)33-24)37-10-8-19(9-11-37)36(4)5;1-17(2)37-18(3)16-38-27-22(29)12-19(13-24(27)37)26-23(30)15-32-28(34-26)33-20-6-7-25(31-14-20)36-10-8-21(9-11-36)35(4)5;1-15(2)36-16(3)14-37-25-20(28)11-18(12-22(25)36)24-21(29)13-31-27(34-24)33-23-6-5-19(26(30)32-23)17-7-9-35(4)10-8-17;1-16(2)35-17(3)15-36-26-21(28)11-19(12-24(26)35)25-22(29)14-31-27(33-25)32-20-5-6-23(30-13-20)18-7-9-34(4)10-8-18;1-15(2)34-16(3)14-35-24-19(26)10-17(11-21(24)34)23-20(27)13-30-25(32-23)31-18-4-5-22(29-12-18)33-8-6-28-7-9-33;1-15(2)33-8-9-34-24-19(26)10-17(11-22(24)33)23-20(27)12-28-25(31-23)30-18-6-4-16(5-7-18)21-13-32(3)14-29-21;1-15(2)33-10-11-34-24-19(26)12-17(13-22(24)33)23-20(27)14-28-25(30-23)29-18-6-4-16(5-7-18)21-8-9-32(3)31-21/h6-7,12-14,16,19H,3,8-11,15H2,1-2,4-5H3,(H,32,33,34,35);6-7,12-15,17,21H,3,8-11,16H2,1-2,4-5H3,(H,32,33,34);5-6,11-13,15,17H,3,7-10,14H2,1-2,4H3,(H,31,32,33,34);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,31,32,33);4-5,10-13,15,28H,3,6-9,14H2,1-2H3,(H,30,31,32);4-7,10-15H,8-9H2,1-3H3,(H,28,30,31);4-9,12-15H,10-11H2,1-3H3,(H,28,29,30).
What are the key properties of N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine?
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine has a molecular weight of 3468.90 g/mol, XLogP of 36.12, 37 rotatable bonds, 8 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylimidazol-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpyrazol-3-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 163442008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).