N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine

C172H188F17N27O6 — CID 163663707

IUPACN-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine
SMILESC=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ccc3F)cc2N1C(C)C.C=C1COc2c(C)cc(-c3cc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3cc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ccc3C)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ccc3C(F)(F)F)cc2N1C(C)C.CC1CN(C(C)C)c2cc(-c3cc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(F)c2O1
InChIInChI=1S/C31H34F5N5O.C30H34F2N4O.C29H33F3N4O.C28H30F3N5O.C28H31F2N5O.C26H26F2N4O/c1-18(2)41-19(3)17-42-30-25(33)14-20(15-27(30)41)29-23(31(34,35)36)7-9-28(38-29)37-21-6-8-26(24(32)16-21)40-12-10-22(11-13-40)39(4)5;1-18(2)36-20(4)17-37-30-26(32)14-22(15-27(30)36)29-19(3)6-9-28(34-29)33-23-7-8-24(25(31)16-23)21-10-12-35(5)13-11-21;1-17(2)36-16-18(3)37-29-25(31)11-20(12-27(29)36)23-14-28(33-15-26(23)32)34-21-5-6-22(24(30)13-21)19-7-9-35(4)10-8-19;1-16(2)36-17(3)18(4)37-28-23(31)13-19(14-25(28)36)27-21(29)6-8-26(34-27)33-20-5-7-24(22(30)15-20)35-11-9-32-10-12-35;1-17(2)35-19(4)16-36-28-18(3)11-20(12-26(28)35)22-14-27(32-15-24(22)30)33-21-5-6-25(23(29)13-21)34-9-7-31-8-10-34;1-15(2)32-16(3)14-33-26-22(27)9-19(10-24(26)32)21-11-25(30-13-23(21)28)31-20-5-4-18-12-29-7-6-17(18)8-20/h6-9,14-16,18,22H,3,10-13,17H2,1-2,4-5H3,(H,37,38);6-9,14-16,18,21H,4,10-13,17H2,1-3,5H3,(H,33,34);5-6,11-15,17-19H,7-10,16H2,1-4H3,(H,33,34);5-8,13-16,18,32H,3,9-12H2,1-2,4H3,(H,33,34);5-6,11-15,17,31H,4,7-10,16H2,1-3H3,(H,32,33);4-5,8-11,13,15,29H,3,6-7,12,14H2,1-2H3,(H,30,31)
InChIKeyIWOBUPKLXGUMKC-UHFFFAOYSA-N
MW3052.54 g/mol
LogP38.14
Rot. Bonds30

About N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine (PubChem CID 163663707) has the molecular formula C172H188F17N27O6 and a molecular weight of 3052.54 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine
PubChem CID163663707
Molecular FormulaC172H188F17N27O6
Molecular Weight3052.54 g/mol
Exact Mass3050.50
IUPAC NameN-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine
SMILESC=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ccc3F)cc2N1C(C)C.C=C1COc2c(C)cc(-c3cc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3cc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ccc3C)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ccc3C(F)(F)F)cc2N1C(C)C.CC1CN(C(C)C)c2cc(-c3cc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(F)c2O1
InChIInChI=1S/C31H34F5N5O.C30H34F2N4O.C29H33F3N4O.C28H30F3N5O.C28H31F2N5O.C26H26F2N4O/c1-18(2)41-19(3)17-42-30-25(33)14-20(15-27(30)41)29-23(31(34,35)36)7-9-28(38-29)37-21-6-8-26(24(32)16-21)40-12-10-22(11-13-40)39(4)5;1-18(2)36-20(4)17-37-30-26(32)14-22(15-27(30)36)29-19(3)6-9-28(34-29)33-23-7-8-24(25(31)16-23)21-10-12-35(5)13-11-21;1-17(2)36-16-18(3)37-29-25(31)11-20(12-27(29)36)23-14-28(33-15-26(23)32)34-21-5-6-22(24(30)13-21)19-7-9-35(4)10-8-19;1-16(2)36-17(3)18(4)37-28-23(31)13-19(14-25(28)36)27-21(29)6-8-26(34-27)33-20-5-7-24(22(30)15-20)35-11-9-32-10-12-35;1-17(2)35-19(4)16-36-28-18(3)11-20(12-26(28)35)22-14-27(32-15-24(22)30)33-21-5-6-25(23(29)13-21)34-9-7-31-8-10-34;1-15(2)32-16(3)14-33-26-22(27)9-19(10-24(26)32)21-11-25(30-13-23(21)28)31-20-5-4-18-12-29-7-6-17(18)8-20/h6-9,14-16,18,22H,3,10-13,17H2,1-2,4-5H3,(H,37,38);6-9,14-16,18,21H,4,10-13,17H2,1-3,5H3,(H,33,34);5-6,11-15,17-19H,7-10,16H2,1-4H3,(H,33,34);5-8,13-16,18,32H,3,9-12H2,1-2,4H3,(H,33,34);5-6,11-15,17,31H,4,7-10,16H2,1-3H3,(H,32,33);4-5,8-11,13,15,29H,3,6-7,12,14H2,1-2H3,(H,30,31)
InChIKeyIWOBUPKLXGUMKC-UHFFFAOYSA-N
XLogP38.14
TPSA279.87 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms222
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003052.54
LogP ≤ 538.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine?
The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine (CID 163663707) is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine is C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ccc3F)cc2N1C(C)C.C=C1COc2c(C)cc(-c3cc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3cc(Nc4ccc5c(c4)CCNC5)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ccc3C)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ccc3C(F)(F)F)cc2N1C(C)C.CC1CN(C(C)C)c2cc(-c3cc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(F)c2O1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine?
The InChIKey is IWOBUPKLXGUMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N5O.C30H34F2N4O.C29H33F3N4O.C28H30F3N5O.C28H31F2N5O.C26H26F2N4O/c1-18(2)41-19(3)17-42-30-25(33)14-20(15-27(30)41)29-23(31(34,35)36)7-9-28(38-29)37-21-6-8-26(24(32)16-21)40-12-10-22(11-13-40)39(4)5;1-18(2)36-20(4)17-37-30-26(32)14-22(15-27(30)36)29-19(3)6-9-28(34-29)33-23-7-8-24(25(31)16-23)21-10-12-35(5)13-11-21;1-17(2)36-16-18(3)37-29-25(31)11-20(12-27(29)36)23-14-28(33-15-26(23)32)34-21-5-6-22(24(30)13-21)19-7-9-35(4)10-8-19;1-16(2)36-17(3)18(4)37-28-23(31)13-19(14-25(28)36)27-21(29)6-8-26(34-27)33-20-5-7-24(22(30)15-20)35-11-9-32-10-12-35;1-17(2)35-19(4)16-36-28-18(3)11-20(12-26(28)35)22-14-27(32-15-24(22)30)33-21-5-6-25(23(29)13-21)34-9-7-31-8-10-34;1-15(2)32-16(3)14-33-26-22(27)9-19(10-24(26)32)21-11-25(30-13-23(21)28)31-20-5-4-18-12-29-7-6-17(18)8-20/h6-9,14-16,18,22H,3,10-13,17H2,1-2,4-5H3,(H,37,38);6-9,14-16,18,21H,4,10-13,17H2,1-3,5H3,(H,33,34);5-6,11-15,17-19H,7-10,16H2,1-4H3,(H,33,34);5-8,13-16,18,32H,3,9-12H2,1-2,4H3,(H,33,34);5-6,11-15,17,31H,4,7-10,16H2,1-3H3,(H,32,33);4-5,8-11,13,15,29H,3,6-7,12,14H2,1-2H3,(H,30,31).
What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine?
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine has a molecular weight of 3052.54 g/mol, XLogP of 38.14, 30 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyridin-2-amine;N-[5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinolin-6-amine;5-fluoro-6-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-(3-fluoro-4-piperazin-1-ylphenyl)pyridin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-2-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyridin-2-amine;5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyridin-2-amine;6-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridin-2-amine is sourced from PubChem (CID 163663707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).