tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol

C132H147F4N27O19S12 — CID 161160665

About tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol

tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol (PubChem CID 161160665) has the molecular formula C132H147F4N27O19S12 and a molecular weight of 2876.59 g/mol. Its IUPAC name is tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol.

Molecular Properties

• Compound Name: tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol
• PubChem CID: 161160665
• Molecular Formula: C132H147F4N27O19S12
• Molecular Weight: 2876.59 g/mol
• Exact Mass: 2873.80
• IUPAC Name: tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol
• SMILES: CCOC(=O)CS.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(=O)(=O)Cc3ccccc3)nc(S(=O)(=O)Cc3ccccc3)c12.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Sc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCCC(=O)CSc1ncc(cn1)O3.CSc1ncc(O)cn1.CSc1ncc(Sc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.NCCCCCCN.SCc1ccccc1
• InChI: InChI=1S/C30H29FN4O6S2.C28H27FN6O6S3.C28H27FN6O2S3.C24H26FN7O2S.C7H8S.C6H16N2.C5H6N2OS.C4H8O2S/c1-30(2,3)41-29(36)35(4)23-16-21(31)15-22-24-26(32-25(22)23)33-28(43(39,40)18-20-13-9-6-10-14-20)34-27(24)42(37,38)17-19-11-7-5-8-12-19;1-28(2,3)41-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-25(42-18-13-30-26(31-14-18)43(5,37)38)34-24(21)44(39,40)15-16-9-7-6-8-10-16;1-28(2,3)37-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-26(40-18-13-30-25(38-5)31-14-18)34-24(21)39-15-16-9-7-6-8-10-16;1-26-18-10-14(25)9-17-19-21-27-8-6-4-2-3-5-7-15(33)13-35-24-28-11-16(12-29-24)34-23(31-21)32-22(19)30-20(17)18;8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6-8;1-9-5-6-2-4(8)3-7-5;1-2-6-4(5)3-7/h5-16H,17-18H2,1-4H3,(H,32,33,34);6-14H,15H2,1-5H3,(H,32,33,34);6-14H,15H2,1-5H3,(H,32,33,34);9-12,26H,2-8,13H2,1H3,(H2,27,30,31,32);1-5,8H,6H2;1-8H2;2-3,8H,1H3;7H,2-3H2,1H3
• InChIKey: UPWKIWHPQPJJTA-UHFFFAOYSA-N
• XLogP: 27.35
• TPSA: 643.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 47
• Rotatable Bonds: 31
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2876.59
LogP ≤ 5	27.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol?

The IUPAC name of tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol (CID 161160665) is tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol.

What is the SMILES notation for tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol?

The canonical SMILES for tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol is CCOC(=O)CS.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(S(=O)(=O)Cc3ccccc3)nc(S(=O)(=O)Cc3ccccc3)c12.CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Sc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12.CNc1cc(F)cc2c1[nH]c1nc3nc(c12)NCCCCCCCC(=O)CSc1ncc(cn1)O3.CSc1ncc(O)cn1.CSc1ncc(Sc2nc(SCc3ccccc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.NCCCCCCN.SCc1ccccc1.

What is the InChIKey of tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol?

The InChIKey is UPWKIWHPQPJJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O6S2.C28H27FN6O6S3.C28H27FN6O2S3.C24H26FN7O2S.C7H8S.C6H16N2.C5H6N2OS.C4H8O2S/c1-30(2,3)41-29(36)35(4)23-16-21(31)15-22-24-26(32-25(22)23)33-28(43(39,40)18-20-13-9-6-10-14-20)34-27(24)42(37,38)17-19-11-7-5-8-12-19;1-28(2,3)41-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-25(42-18-13-30-26(31-14-18)43(5,37)38)34-24(21)44(39,40)15-16-9-7-6-8-10-16;1-28(2,3)37-27(36)35(4)20-12-17(29)11-19-21-23(32-22(19)20)33-26(40-18-13-30-25(38-5)31-14-18)34-24(21)39-15-16-9-7-6-8-10-16;1-26-18-10-14(25)9-17-19-21-27-8-6-4-2-3-5-7-15(33)13-35-24-28-11-16(12-29-24)34-23(31-21)32-22(19)30-20(17)18;8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6-8;1-9-5-6-2-4(8)3-7-5;1-2-6-4(5)3-7/h5-16H,17-18H2,1-4H3,(H,32,33,34);6-14H,15H2,1-5H3,(H,32,33,34);6-14H,15H2,1-5H3,(H,32,33,34);9-12,26H,2-8,13H2,1H3,(H2,27,30,31,32);1-5,8H,6H2;1-8H2;2-3,8H,1H3;7H,2-3H2,1H3.

What are the key properties of tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol?

tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol has a molecular weight of 2876.59 g/mol, XLogP of 27.35, 31 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)sulfanyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;tert-butyl N-[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate;ethyl 2-sulfanylacetate;10-fluoro-8-(methylamino)-2-oxa-25-thia-4,6,15,27,30,31-hexazapentacyclo[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;hexane-1,6-diamine;2-methylsulfanylpyrimidin-5-ol;phenylmethanethiol is sourced from PubChem (CID 161160665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).