acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine

C127H150ClF5N30O16 — CID 159596469

About acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine

acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 159596469) has the molecular formula C127H150ClF5N30O16 and a molecular weight of 2483.23 g/mol. Its IUPAC name is acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 159596469
• Molecular Formula: C127H150ClF5N30O16
• Molecular Weight: 2483.23 g/mol
• Exact Mass: 2481.15
• IUPAC Name: acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
• SMILES: CC(=O)O.CCO/C(C)=N\c1c(F)cccc1Nc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Nc2ccc(C)cc2)n1.CCO/C(C)=N\c1c(F)cccc1Nc1cc(N)nc(Nc2ccc(C)cc2)n1.Cc1ccc(Nc2nc(Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.Cc1ccc(Nc2nc(N)cc(-n3c(C)nc4c(F)cccc43)n2)cc1.Cc1ccc(Nc2nc(Nc3cccc(F)c3N)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.Nc1cccc(F)c1N
• InChI: InChI=1S/C31H39FN6O5.C27H33FN6O4.C21H27ClN4O4.C21H23FN6O.C19H17FN6.C6H7FN2.C2H4O2/c1-10-41-20(3)33-26-22(32)12-11-13-23(26)35-24-18-25(37-27(36-24)34-21-16-14-19(2)15-17-21)38(28(39)42-30(4,5)6)29(40)43-31(7,8)9;1-16-11-13-17(14-12-16)30-23-32-20(31-19-10-8-9-18(28)22(19)29)15-21(33-23)34(24(35)37-26(2,3)4)25(36)38-27(5,6)7;1-13-8-10-14(11-9-13)23-17-24-15(22)12-16(25-17)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7;1-4-29-14(3)24-20-16(22)6-5-7-17(20)26-19-12-18(23)27-21(28-19)25-15-10-8-13(2)9-11-15;1-11-6-8-13(9-7-11)23-19-24-16(21)10-17(25-19)26-12(2)22-18-14(20)4-3-5-15(18)26;7-4-2-1-3-5(8)6(4)9;1-2(3)4/h11-18H,10H2,1-9H3,(H2,34,35,36,37);8-15H,29H2,1-7H3,(H2,30,31,32,33);8-12H,1-7H3,(H,23,24,25);5-12H,4H2,1-3H3,(H4,23,25,26,27,28);3-10H,1-2H3,(H3,21,23,24,25);1-3H,8-9H2;1H3,(H,3,4)/b33-20-;;;24-14-
• InChIKey: GQABGOALUGMJNB-AKCWVWFZSA-N
• XLogP: 30.76
• TPSA: 621.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 24
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2483.23
LogP ≤ 5	30.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine (CID 159596469) is acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine is CC(=O)O.CCO/C(C)=N\c1c(F)cccc1Nc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Nc2ccc(C)cc2)n1.CCO/C(C)=N\c1c(F)cccc1Nc1cc(N)nc(Nc2ccc(C)cc2)n1.Cc1ccc(Nc2nc(Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.Cc1ccc(Nc2nc(N)cc(-n3c(C)nc4c(F)cccc43)n2)cc1.Cc1ccc(Nc2nc(Nc3cccc(F)c3N)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.Nc1cccc(F)c1N.

What is the InChIKey of acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?

The InChIKey is GQABGOALUGMJNB-AKCWVWFZSA-N. The full InChI is InChI=1S/C31H39FN6O5.C27H33FN6O4.C21H27ClN4O4.C21H23FN6O.C19H17FN6.C6H7FN2.C2H4O2/c1-10-41-20(3)33-26-22(32)12-11-13-23(26)35-24-18-25(37-27(36-24)34-21-16-14-19(2)15-17-21)38(28(39)42-30(4,5)6)29(40)43-31(7,8)9;1-16-11-13-17(14-12-16)30-23-32-20(31-19-10-8-9-18(28)22(19)29)15-21(33-23)34(24(35)37-26(2,3)4)25(36)38-27(5,6)7;1-13-8-10-14(11-9-13)23-17-24-15(22)12-16(25-17)26(18(27)29-20(2,3)4)19(28)30-21(5,6)7;1-4-29-14(3)24-20-16(22)6-5-7-17(20)26-19-12-18(23)27-21(28-19)25-15-10-8-13(2)9-11-15;1-11-6-8-13(9-7-11)23-19-24-16(21)10-17(25-19)26-12(2)22-18-14(20)4-3-5-15(18)26;7-4-2-1-3-5(8)6(4)9;1-2(3)4/h11-18H,10H2,1-9H3,(H2,34,35,36,37);8-15H,29H2,1-7H3,(H2,30,31,32,33);8-12H,1-7H3,(H,23,24,25);5-12H,4H2,1-3H3,(H4,23,25,26,27,28);3-10H,1-2H3,(H3,21,23,24,25);1-3H,8-9H2;1H3,(H,3,4)/b33-20-;;;24-14-;;;.

What are the key properties of acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?

acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2483.23 g/mol, XLogP of 30.76, 24 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159596469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).