2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid

C95H105B3F4N30O11S5 — CID 159004897

About 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid

2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid (PubChem CID 159004897) has the molecular formula C95H105B3F4N30O11S5 and a molecular weight of 2111.85 g/mol. Its IUPAC name is 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid
• PubChem CID: 159004897
• Molecular Formula: C95H105B3F4N30O11S5
• Molecular Weight: 2111.85 g/mol
• Exact Mass: 2110.74
• IUPAC Name: 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid
• SMILES: CB(O)N(C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(NCCCCCCN)c12.CB(O)N(C)c1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCNC(=O)CSc1ncc(cn1)O3.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCNC(=O)CSc1ncc(cn1)O3.CSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)B(C)O)cc(F)cc23)cn1
• InChI: InChI=1S/C24H30BFN8O4S.C24H28BFN8O3S.C24H22BFN6O2S2.C23H25FN8O2S/c1-25(37)34(2)17-10-14(26)9-16-19-21(28-8-6-4-3-5-7-27)32-23(33-22(19)31-20(16)17)38-15-11-29-24(30-12-15)39-13-18(35)36;1-25(36)34(2)17-10-14(26)9-16-19-21-28-8-6-4-3-5-7-27-18(35)13-38-24-29-11-15(12-30-24)37-23(32-21)33-22(19)31-20(16)17;1-25(33)32(2)18-10-15(26)9-17-19-21(29-20(17)18)30-23(34-16-11-27-24(35-3)28-12-16)31-22(19)36-13-14-7-5-4-6-8-14;1-25-16-9-13(24)8-15-18-20-27-7-5-3-2-4-6-26-17(33)12-35-23-28-10-14(11-29-23)34-22(31-20)32-21(18)30-19(15)16/h9-12,37H,3-8,13,27H2,1-2H3,(H,35,36)(H2,28,31,32,33);9-12,36H,3-8,13H2,1-2H3,(H,27,35)(H2,28,31,32,33);4-12,33H,13H2,1-3H3,(H,29,30,31);8-11,25H,2-7,12H2,1H3,(H,26,33)(H2,27,30,31,32)
• InChIKey: JRULRCRQRRCWCN-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 546.37 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2111.85
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid?

The IUPAC name of 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid (CID 159004897) is 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid.

What is the SMILES notation for 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid?

The canonical SMILES for 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid is CB(O)N(C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(SCC(=O)O)nc3)nc(NCCCCCCN)c12.CB(O)N(C)c1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCNC(=O)CSc1ncc(cn1)O3.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCNC(=O)CSc1ncc(cn1)O3.CSc1ncc(Oc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)B(C)O)cc(F)cc23)cn1.

What is the InChIKey of 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid?

The InChIKey is JRULRCRQRRCWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BFN8O4S.C24H28BFN8O3S.C24H22BFN6O2S2.C23H25FN8O2S/c1-25(37)34(2)17-10-14(26)9-16-19-21(28-8-6-4-3-5-7-27)32-23(33-22(19)31-20(16)17)38-15-11-29-24(30-12-15)39-13-18(35)36;1-25(36)34(2)17-10-14(26)9-16-19-21-28-8-6-4-3-5-7-27-18(35)13-38-24-29-11-15(12-30-24)37-23(32-21)33-22(19)31-20(16)17;1-25(33)32(2)18-10-15(26)9-17-19-21(29-20(17)18)30-23(34-16-11-27-24(35-3)28-12-16)31-22(19)36-13-14-7-5-4-6-8-14;1-25-16-9-13(24)8-15-18-20-27-7-5-3-2-4-6-26-17(33)12-35-23-28-10-14(11-29-23)34-22(31-20)32-21(18)30-19(15)16/h9-12,37H,3-8,13,27H2,1-2H3,(H,35,36)(H2,28,31,32,33);9-12,36H,3-8,13H2,1-2H3,(H,27,35)(H2,28,31,32,33);4-12,33H,13H2,1-3H3,(H,29,30,31);8-11,25H,2-7,12H2,1H3,(H,26,33)(H2,27,30,31,32).

What are the key properties of 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid?

2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid has a molecular weight of 2111.85 g/mol, XLogP of 16.52, 25 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(6-aminohexylamino)-6-fluoro-8-[[hydroxy(methyl)boranyl]-methylamino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid;N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-23-one;N-(10-fluoro-23-oxo-2-oxa-25-thia-4,6,15,22,27,30,31-heptazapentacyclo[24.2.2.13,14.05,13.07,12]hentriaconta-1(29),3,5(13),7(12),8,10,14(31),26(30),27-nonaen-8-yl)-N-dimethylboronamidic acid is sourced from PubChem (CID 159004897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).