5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine

C183H210F16N30O10 — CID 163571851

IUPAC5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine
SMILESC=C1C(C)Oc2c(OC)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(C)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(OC)c4)ncc3C3CC3)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3OC(F)(F)F)cc2N1C(C)C.C=C1COc2c(cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2C(F)(F)F)N1C(C)C.C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(C)c2OC1(C)C.C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(OC)c2OC1(C)C
InChIInChI=1S/C33H41N5O2.C31H37F2N5O2.C31H37F2N5O.C30H35F2N5O2.C29H30F5N5O2.C29H30F5N5O/c1-20(2)38-22(4)19-40-32-21(3)15-25(16-29(32)38)31-28(23-7-8-23)18-34-33(36-31)35-26-9-10-27(30(17-26)39-6)24-11-13-37(5)14-12-24;1-18(2)38-19(3)31(4,5)40-29-26(38)14-21(15-27(29)39-7)28-25(33)17-34-30(36-28)35-22-8-9-23(24(32)16-22)20-10-12-37(6)13-11-20;1-18(2)38-20(4)31(5,6)39-29-19(3)14-22(15-27(29)38)28-26(33)17-34-30(36-28)35-23-8-9-24(25(32)16-23)21-10-12-37(7)13-11-21;1-17(2)37-18(3)19(4)39-29-26(37)13-21(14-27(29)38-6)28-25(32)16-33-30(35-28)34-22-7-8-23(24(31)15-22)20-9-11-36(5)12-10-20;1-16(2)39-17(3)15-40-27-23(31)11-19(12-24(27)39)26-25(41-29(32,33)34)14-35-28(37-26)36-20-5-6-21(22(30)13-20)18-7-9-38(4)10-8-18;1-16(2)39-17(3)15-40-27-22(29(32,33)34)11-19(12-25(27)39)26-24(31)14-35-28(37-26)36-20-5-6-21(23(30)13-20)18-7-9-38(4)10-8-18/h9-10,15-18,20,23-24H,4,7-8,11-14,19H2,1-3,5-6H3,(H,34,35,36);8-9,14-18,20H,3,10-13H2,1-2,4-7H3,(H,34,35,36);8-9,14-18,21H,4,10-13H2,1-3,5-7H3,(H,34,35,36);7-8,13-17,19-20H,3,9-12H2,1-2,4-6H3,(H,33,34,35);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,35,36,37);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,35,36,37)
InChIKeyGAANCEHWAJGVDU-UHFFFAOYSA-N
MW3293.86 g/mol
LogP41.68
Rot. Bonds35

About 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine

5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine (PubChem CID 163571851) has the molecular formula C183H210F16N30O10 and a molecular weight of 3293.86 g/mol. Its IUPAC name is 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine
PubChem CID163571851
Molecular FormulaC183H210F16N30O10
Molecular Weight3293.86 g/mol
Exact Mass3291.66
IUPAC Name5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine
SMILESC=C1C(C)Oc2c(OC)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(C)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(OC)c4)ncc3C3CC3)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3OC(F)(F)F)cc2N1C(C)C.C=C1COc2c(cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2C(F)(F)F)N1C(C)C.C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(C)c2OC1(C)C.C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(OC)c2OC1(C)C
InChIInChI=1S/C33H41N5O2.C31H37F2N5O2.C31H37F2N5O.C30H35F2N5O2.C29H30F5N5O2.C29H30F5N5O/c1-20(2)38-22(4)19-40-32-21(3)15-25(16-29(32)38)31-28(23-7-8-23)18-34-33(36-31)35-26-9-10-27(30(17-26)39-6)24-11-13-37(5)14-12-24;1-18(2)38-19(3)31(4,5)40-29-26(38)14-21(15-27(29)39-7)28-25(33)17-34-30(36-28)35-22-8-9-23(24(32)16-22)20-10-12-37(6)13-11-20;1-18(2)38-20(4)31(5,6)39-29-19(3)14-22(15-27(29)38)28-26(33)17-34-30(36-28)35-23-8-9-24(25(32)16-23)21-10-12-37(7)13-11-21;1-17(2)37-18(3)19(4)39-29-26(37)13-21(14-27(29)38-6)28-25(32)16-33-30(35-28)34-22-7-8-23(24(31)15-22)20-9-11-36(5)12-10-20;1-16(2)39-17(3)15-40-27-23(31)11-19(12-24(27)39)26-25(41-29(32,33)34)14-35-28(37-26)36-20-5-6-21(22(30)13-20)18-7-9-38(4)10-8-18;1-16(2)39-17(3)15-40-27-22(29(32,33)34)11-19(12-25(27)39)26-24(31)14-35-28(37-26)36-20-5-6-21(23(30)13-20)18-7-9-38(4)10-8-18/h9-10,15-18,20,23-24H,4,7-8,11-14,19H2,1-3,5-6H3,(H,34,35,36);8-9,14-18,20H,3,10-13H2,1-2,4-7H3,(H,34,35,36);8-9,14-18,21H,4,10-13H2,1-3,5-7H3,(H,34,35,36);7-8,13-17,19-20H,3,9-12H2,1-2,4-6H3,(H,33,34,35);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,35,36,37);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,35,36,37)
InChIKeyGAANCEHWAJGVDU-UHFFFAOYSA-N
XLogP41.68
TPSA358.04 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds35
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003293.86
LogP ≤ 541.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Analyze 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine with MolForge

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Related Compounds

N-(3,5-dimethyl-4-(quinolin-8-yloxy)phenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 162788068
N-[4-fluoro-3-[4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-8-yl]phenyl]-2-[4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]pyrimidin-5-amine
CID 123924591
N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 139409659
5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 139409748
N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139409759
5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 139409763
6-[5-Fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-8-methoxy-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139409771
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 139409772
4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 139409943
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 139409966
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
CID 139410019
N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 139410088

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine?
The IUPAC name of 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine (CID 163571851) is 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine?
The canonical SMILES for 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine is C=C1C(C)Oc2c(OC)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(C)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(OC)c4)ncc3C3CC3)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3OC(F)(F)F)cc2N1C(C)C.C=C1COc2c(cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2C(F)(F)F)N1C(C)C.C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(C)c2OC1(C)C.C=C1N(C(C)C)c2cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc(OC)c2OC1(C)C.
What is the InChIKey of 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine?
The InChIKey is GAANCEHWAJGVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2.C31H37F2N5O2.C31H37F2N5O.C30H35F2N5O2.C29H30F5N5O2.C29H30F5N5O/c1-20(2)38-22(4)19-40-32-21(3)15-25(16-29(32)38)31-28(23-7-8-23)18-34-33(36-31)35-26-9-10-27(30(17-26)39-6)24-11-13-37(5)14-12-24;1-18(2)38-19(3)31(4,5)40-29-26(38)14-21(15-27(29)39-7)28-25(33)17-34-30(36-28)35-22-8-9-23(24(32)16-22)20-10-12-37(6)13-11-20;1-18(2)38-20(4)31(5,6)39-29-19(3)14-22(15-27(29)38)28-26(33)17-34-30(36-28)35-23-8-9-24(25(32)16-23)21-10-12-37(7)13-11-21;1-17(2)37-18(3)19(4)39-29-26(37)13-21(14-27(29)38-6)28-25(32)16-33-30(35-28)34-22-7-8-23(24(31)15-22)20-9-11-36(5)12-10-20;1-16(2)39-17(3)15-40-27-23(31)11-19(12-24(27)39)26-25(41-29(32,33)34)14-35-28(37-26)36-20-5-6-21(22(30)13-20)18-7-9-38(4)10-8-18;1-16(2)39-17(3)15-40-27-22(29(32,33)34)11-19(12-25(27)39)26-24(31)14-35-28(37-26)36-20-5-6-21(23(30)13-20)18-7-9-38(4)10-8-18/h9-10,15-18,20,23-24H,4,7-8,11-14,19H2,1-3,5-6H3,(H,34,35,36);8-9,14-18,20H,3,10-13H2,1-2,4-7H3,(H,34,35,36);8-9,14-18,21H,4,10-13H2,1-3,5-7H3,(H,34,35,36);7-8,13-17,19-20H,3,9-12H2,1-2,4-6H3,(H,33,34,35);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,35,36,37);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,35,36,37).
What are the key properties of 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine?
5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine has a molecular weight of 3293.86 g/mol, XLogP of 41.68, 35 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[3-methylidene-4-propan-2-yl-8-(trifluoromethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(2,2,8-trimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine;4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethoxy)pyrimidin-2-amine is sourced from PubChem (CID 163571851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).