tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol

C83H92BrF3N22O15S2 — CID 159659855

About tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol

tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol (PubChem CID 159659855) has the molecular formula C83H92BrF3N22O15S2 and a molecular weight of 1838.82 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol.

Molecular Properties

• Compound Name: tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol
• PubChem CID: 159659855
• Molecular Formula: C83H92BrF3N22O15S2
• Molecular Weight: 1838.82 g/mol
• Exact Mass: 1836.57
• IUPAC Name: tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol
• SMILES: C.C.C=CCc1c(F)cc(N(C)C(=O)OC(C)(C)C)c2[nH]c3nc(Oc4cnc(C)nc4)nc(Oc4cnc(C)nc4)c3c12.C=CCc1c(F)cc(N(C)C(=O)OC(C)(C)C)c2[nH]c3nc(S(C)(=O)=O)nc(Oc4cnc(C)nc4)c3c12.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(S(C)(=O)=O)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)c(Br)c4c23)cn1
• InChI: InChI=1S/C29H29FN8O4.C25H27FN6O5S.C22H22BrFN6O5S.C5H6N2O.2CH4/c1-8-9-19-20(30)10-21(38(7)28(39)42-29(4,5)6)24-22(19)23-25(35-24)36-27(41-18-13-33-16(3)34-14-18)37-26(23)40-17-11-31-15(2)32-12-17;1-8-9-15-16(26)10-17(32(6)24(33)37-25(3,4)5)20-18(15)19-21(29-20)30-23(38(7,34)35)31-22(19)36-14-11-27-13(2)28-12-14;1-10-25-8-11(9-26-10)34-19-15-14-16(23)12(24)7-13(30(5)21(31)35-22(2,3)4)17(14)27-18(15)28-20(29-19)36(6,32)33;1-4-6-2-5(8)3-7-4;;/h8,10-14H,1,9H2,2-7H3,(H,35,36,37);8,10-12H,1,9H2,2-7H3,(H,29,30,31);7-9H,1-6H3,(H,27,28,29);2-3,8H,1H3;2*1H4
• InChIKey: MSQVBFYHUHWGLZ-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 467.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.82
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol?

The IUPAC name of tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol (CID 159659855) is tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol.

What is the SMILES notation for tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol?

The canonical SMILES for tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol is C.C.C=CCc1c(F)cc(N(C)C(=O)OC(C)(C)C)c2[nH]c3nc(Oc4cnc(C)nc4)nc(Oc4cnc(C)nc4)c3c12.C=CCc1c(F)cc(N(C)C(=O)OC(C)(C)C)c2[nH]c3nc(S(C)(=O)=O)nc(Oc4cnc(C)nc4)c3c12.Cc1ncc(O)cn1.Cc1ncc(Oc2nc(S(C)(=O)=O)nc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)c(Br)c4c23)cn1.

What is the InChIKey of tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol?

The InChIKey is MSQVBFYHUHWGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O4.C25H27FN6O5S.C22H22BrFN6O5S.C5H6N2O.2CH4/c1-8-9-19-20(30)10-21(38(7)28(39)42-29(4,5)6)24-22(19)23-25(35-24)36-27(41-18-13-33-16(3)34-14-18)37-26(23)40-17-11-31-15(2)32-12-17;1-8-9-15-16(26)10-17(32(6)24(33)37-25(3,4)5)20-18(15)19-21(29-20)30-23(38(7,34)35)31-22(19)36-14-11-27-13(2)28-12-14;1-10-25-8-11(9-26-10)34-19-15-14-16(23)12(24)7-13(30(5)21(31)35-22(2,3)4)17(14)27-18(15)28-20(29-19)36(6,32)33;1-4-6-2-5(8)3-7-4;;/h8,10-14H,1,9H2,2-7H3,(H,35,36,37);8,10-12H,1,9H2,2-7H3,(H,29,30,31);7-9H,1-6H3,(H,27,28,29);2-3,8H,1H3;2*1H4.

What are the key properties of tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol?

tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol has a molecular weight of 1838.82 g/mol, XLogP of 17.22, 17 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-bromo-6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-2,4-bis[(2-methylpyrimidin-5-yl)oxy]-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[6-fluoro-4-(2-methylpyrimidin-5-yl)oxy-2-methylsulfonyl-5-prop-2-enyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;methane;2-methylpyrimidin-5-ol is sourced from PubChem (CID 159659855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).