1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C112H97ClF13N27O15 — CID 158516576

IUPAC1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(Nc4ccc5c(c4)N=C(C(F)(F)F)C5)ncc3F)cc2NC1=O.CC1=Nc2cc(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)C(C)(C)O5)n3)ccc2C1.CCC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)c1.CCC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)c1.CCC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1
InChIInChI=1S/C24H24FN5O4.C23H18F4N6O2.C22H18F3N5O4.C22H20FN7O2.C21H17ClF4N4O3/c1-4-16(31)13-33-17-7-5-6-14(10-17)28-23-26-12-18(25)21(30-23)27-15-8-9-20-19(11-15)29-22(32)24(2,3)34-20;1-22(2)20(34)32-16-9-12(5-6-17(16)35-22)29-19-14(24)10-28-21(33-19)30-13-4-3-11-7-18(23(25,26)27)31-15(11)8-13;1-2-14(31)11-33-15-5-3-4-12(8-15)28-21-26-10-16(23)19(30-21)27-13-6-7-18-17(9-13)29-20(32)22(24,25)34-18;1-11-8-12-4-5-13(9-15(12)25-11)26-21-24-10-14(23)18(30-21)27-17-7-6-16-19(28-17)29-20(31)22(2,3)32-16;1-2-14(31)11-32-15-5-3-4-12(8-15)29-20-27-10-17(23)19(30-20)28-13-6-7-18(16(22)9-13)33-21(24,25)26/h5-12H,4,13H2,1-3H3,(H,29,32)(H2,26,27,28,30);3-6,8-10H,7H2,1-2H3,(H,32,34)(H2,28,29,30,33);3-10H,2,11H2,1H3,(H,29,32)(H2,26,27,28,30);4-7,9-10H,8H2,1-3H3,(H3,24,26,27,28,29,30,31);3-10H,2,11H2,1H3,(H2,27,28,29,30)
InChIKeyHLRXDJLMHDOLKL-UHFFFAOYSA-N
MW2343.61 g/mol
LogP24.63
Rot. Bonds33

About 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 158516576) has the molecular formula C112H97ClF13N27O15 and a molecular weight of 2343.61 g/mol. Its IUPAC name is 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID158516576
Molecular FormulaC112H97ClF13N27O15
Molecular Weight2343.61 g/mol
Exact Mass2341.71
IUPAC Name1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(Nc4ccc5c(c4)N=C(C(F)(F)F)C5)ncc3F)cc2NC1=O.CC1=Nc2cc(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)C(C)(C)O5)n3)ccc2C1.CCC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)c1.CCC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)c1.CCC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1
InChIInChI=1S/C24H24FN5O4.C23H18F4N6O2.C22H18F3N5O4.C22H20FN7O2.C21H17ClF4N4O3/c1-4-16(31)13-33-17-7-5-6-14(10-17)28-23-26-12-18(25)21(30-23)27-15-8-9-20-19(11-15)29-22(32)24(2,3)34-20;1-22(2)20(34)32-16-9-12(5-6-17(16)35-22)29-19-14(24)10-28-21(33-19)30-13-4-3-11-7-18(23(25,26)27)31-15(11)8-13;1-2-14(31)11-33-15-5-3-4-12(8-15)28-21-26-10-16(23)19(30-21)27-13-6-7-18-17(9-13)29-20(32)22(24,25)34-18;1-11-8-12-4-5-13(9-15(12)25-11)26-21-24-10-14(23)18(30-21)27-17-7-6-16-19(28-17)29-20(31)22(2,3)32-16;1-2-14(31)11-32-15-5-3-4-12(8-15)29-20-27-10-17(23)19(30-20)28-13-6-7-18(16(22)9-13)33-21(24,25)26/h5-12H,4,13H2,1-3H3,(H,29,32)(H2,26,27,28,30);3-6,8-10H,7H2,1-2H3,(H,32,34)(H2,28,29,30,33);3-10H,2,11H2,1H3,(H,29,32)(H2,26,27,28,30);4-7,9-10H,8H2,1-3H3,(H3,24,26,27,28,29,30,31);3-10H,2,11H2,1H3,(H2,27,28,29,30)
InChIKeyHLRXDJLMHDOLKL-UHFFFAOYSA-N
XLogP24.63
TPSA528.26 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds33
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002343.61
LogP ≤ 524.63
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Analyze 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 158516576) is 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(Nc3nc(Nc4ccc5c(c4)N=C(C(F)(F)F)C5)ncc3F)cc2NC1=O.CC1=Nc2cc(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)C(C)(C)O5)n3)ccc2C1.CCC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)c1.CCC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)c1.CCC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1.
What is the InChIKey of 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HLRXDJLMHDOLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4.C23H18F4N6O2.C22H18F3N5O4.C22H20FN7O2.C21H17ClF4N4O3/c1-4-16(31)13-33-17-7-5-6-14(10-17)28-23-26-12-18(25)21(30-23)27-15-8-9-20-19(11-15)29-22(32)24(2,3)34-20;1-22(2)20(34)32-16-9-12(5-6-17(16)35-22)29-19-14(24)10-28-21(33-19)30-13-4-3-11-7-18(23(25,26)27)31-15(11)8-13;1-2-14(31)11-33-15-5-3-4-12(8-15)28-21-26-10-16(23)19(30-21)27-13-6-7-18-17(9-13)29-20(32)22(24,25)34-18;1-11-8-12-4-5-13(9-15(12)25-11)26-21-24-10-14(23)18(30-21)27-17-7-6-16-19(28-17)29-20(31)22(2,3)32-16;1-2-14(31)11-32-15-5-3-4-12(8-15)29-20-27-10-17(23)19(30-20)28-13-6-7-18(16(22)9-13)33-21(24,25)26/h5-12H,4,13H2,1-3H3,(H,29,32)(H2,26,27,28,30);3-6,8-10H,7H2,1-2H3,(H,32,34)(H2,28,29,30,33);3-10H,2,11H2,1H3,(H,29,32)(H2,26,27,28,30);4-7,9-10H,8H2,1-3H3,(H3,24,26,27,28,29,30,31);3-10H,2,11H2,1H3,(H2,27,28,29,30).
What are the key properties of 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 2343.61 g/mol, XLogP of 24.63, 33 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]phenoxy]butan-2-one;2,2-difluoro-6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[(2-methyl-3H-indol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one;6-[[5-fluoro-2-[3-(2-oxobutoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one;6-[[5-fluoro-2-[[2-(trifluoromethyl)-3H-indol-6-yl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 158516576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).