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

C179H199F17N30O7 — CID 163417186

IUPACbis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine
SMILESC=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C3CC3)cc2N1C(C)C.C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C3CC3)cc2N1C(C)C.C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C(F)(F)F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(OC)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C
InChIInChI=1S/2C32H37F2N5O.C29H30F5N5O.C29H32F3N5O.C29H33F2N5O2.C28H30F3N5O/c2*1-18(2)39-19(3)20(4)40-31-28(34)14-23(15-29(31)39)30-26(21-6-7-21)17-35-32(37-30)36-24-8-9-25(27(33)16-24)22-10-12-38(5)13-11-22;1-16(2)39-17(3)15-40-27-24(31)11-19(12-25(27)39)26-22(29(32,33)34)14-35-28(37-26)36-20-5-6-21(23(30)13-20)18-7-9-38(4)10-8-18;1-16(2)37-17(3)18(4)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)19-8-10-36(5)11-9-19;1-17(2)36-18(3)16-38-28-25(36)12-20(13-26(28)37-5)27-24(31)15-32-29(34-27)33-21-6-7-22(23(30)14-21)19-8-10-35(4)11-9-19;1-16(2)36-17(3)15-37-27-23(30)11-19(12-25(27)36)26-24(31)14-32-28(34-26)33-20-5-6-21(22(29)13-20)18-7-9-35(4)10-8-18/h2*8-9,14-18,20-22H,3,6-7,10-13H2,1-2,4-5H3,(H,35,36,37);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,35,36,37);6-7,12-16,18-19H,3,8-11H2,1-2,4-5H3,(H,33,34,35);6-7,12-15,17,19H,3,8-11,16H2,1-2,4-5H3,(H,32,33,34);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,32,33,34)
InChIKeyAFKKXIXESYCJRH-UHFFFAOYSA-N
MW3205.73 g/mol
LogP40.80
Rot. Bonds33

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

bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163417186) has the molecular formula C179H199F17N30O7 and a molecular weight of 3205.73 g/mol. Its IUPAC name is bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Namebis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163417186
Molecular FormulaC179H199F17N30O7
Molecular Weight3205.73 g/mol
Exact Mass3203.59
IUPAC Namebis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine
SMILESC=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C3CC3)cc2N1C(C)C.C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C3CC3)cc2N1C(C)C.C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C(F)(F)F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(OC)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C
InChIInChI=1S/2C32H37F2N5O.C29H30F5N5O.C29H32F3N5O.C29H33F2N5O2.C28H30F3N5O/c2*1-18(2)39-19(3)20(4)40-31-28(34)14-23(15-29(31)39)30-26(21-6-7-21)17-35-32(37-30)36-24-8-9-25(27(33)16-24)22-10-12-38(5)13-11-22;1-16(2)39-17(3)15-40-27-24(31)11-19(12-25(27)39)26-22(29(32,33)34)14-35-28(37-26)36-20-5-6-21(23(30)13-20)18-7-9-38(4)10-8-18;1-16(2)37-17(3)18(4)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)19-8-10-36(5)11-9-19;1-17(2)36-18(3)16-38-28-25(36)12-20(13-26(28)37-5)27-24(31)15-32-29(34-27)33-21-6-7-22(23(30)14-21)19-8-10-35(4)11-9-19;1-16(2)36-17(3)15-37-27-23(30)11-19(12-25(27)36)26-24(31)14-32-28(34-26)33-20-5-6-21(22(29)13-20)18-7-9-35(4)10-8-18/h2*8-9,14-18,20-22H,3,6-7,10-13H2,1-2,4-5H3,(H,35,36,37);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,35,36,37);6-7,12-16,18-19H,3,8-11H2,1-2,4-5H3,(H,33,34,35);6-7,12-15,17,19H,3,8-11,16H2,1-2,4-5H3,(H,32,33,34);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,32,33,34)
InChIKeyAFKKXIXESYCJRH-UHFFFAOYSA-N
XLogP40.80
TPSA330.35 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds33
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003205.73
LogP ≤ 540.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

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

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Launch Full Analysis

Related Compounds

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
21,22-Difluoro-7-[3-methyl-10-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-18-yl]-11-(4-methylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 135128923
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-4-(8-fluoro-2,3-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 139409761
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
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)pyrimidin-2-amine
CID 139409780
6-[5-Fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-8-(trifluoromethoxy)-1,4-benzoxazin-3-one
CID 139409796
5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139409941

Frequently Asked Questions

What is the IUPAC name of bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine (CID 163417186) is bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine is C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C3CC3)cc2N1C(C)C.C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C3CC3)cc2N1C(C)C.C=C1C(C)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C(F)(F)F)cc2N1C(C)C.C=C1COc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.C=C1COc2c(OC)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc2N1C(C)C.
What is the InChIKey of bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is AFKKXIXESYCJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H37F2N5O.C29H30F5N5O.C29H32F3N5O.C29H33F2N5O2.C28H30F3N5O/c2*1-18(2)39-19(3)20(4)40-31-28(34)14-23(15-29(31)39)30-26(21-6-7-21)17-35-32(37-30)36-24-8-9-25(27(33)16-24)22-10-12-38(5)13-11-22;1-16(2)39-17(3)15-40-27-24(31)11-19(12-25(27)39)26-22(29(32,33)34)14-35-28(37-26)36-20-5-6-21(23(30)13-20)18-7-9-38(4)10-8-18;1-16(2)37-17(3)18(4)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)19-8-10-36(5)11-9-19;1-17(2)36-18(3)16-38-28-25(36)12-20(13-26(28)37-5)27-24(31)15-32-29(34-27)33-21-6-7-22(23(30)14-21)19-8-10-35(4)11-9-19;1-16(2)36-17(3)15-37-27-23(30)11-19(12-25(27)36)26-24(31)14-32-28(34-26)33-20-5-6-21(22(29)13-20)18-7-9-35(4)10-8-18/h2*8-9,14-18,20-22H,3,6-7,10-13H2,1-2,4-5H3,(H,35,36,37);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,35,36,37);6-7,12-16,18-19H,3,8-11H2,1-2,4-5H3,(H,33,34,35);6-7,12-15,17,19H,3,8-11,16H2,1-2,4-5H3,(H,32,33,34);5-6,11-14,16,18H,3,7-10,15H2,1-2,4H3,(H,32,33,34).
What are the key properties of bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine?
bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 3205.73 g/mol, XLogP of 40.80, 33 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-cyclopropyl-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine);5-fluoro-4-(8-fluoro-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-4-(8-fluoro-2-methyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-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-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163417186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).