tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane

C109H106F2N18O21S2 — CID 159904406

About tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane

tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane (PubChem CID 159904406) has the molecular formula C109H106F2N18O21S2 and a molecular weight of 2106.28 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane.

Molecular Properties

• Compound Name: tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane
• PubChem CID: 159904406
• Molecular Formula: C109H106F2N18O21S2
• Molecular Weight: 2106.28 g/mol
• Exact Mass: 2104.72
• IUPAC Name: tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane
• SMILES: C.CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN)ccc2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)ccc2n1C(=O)OC(C)(C)C.O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C54H50FN9O10S.C33H40FN9O4S.C21H12O7.CH4/c1-52(2,3)73-50(69)63(21-18-44-62-45-46(59-28-60-48(45)75-44)57-27-39-37(55)8-7-19-56-39)20-17-43-61-38-22-29(9-16-40(38)64(43)51(70)74-53(4,5)6)26-58-47(67)30-10-13-33-36(23-30)54(72-49(33)68)34-14-11-31(65)24-41(34)71-42-25-32(66)12-15-35(42)54;1-32(2,3)46-30(44)42(14-11-25-40-22-16-20(17-35)9-10-24(22)43(25)31(45)47-33(4,5)6)15-12-26-41-27-28(38-19-39-29(27)48-26)37-18-23-21(34)8-7-13-36-23;22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;/h7-16,19,22-25,28,65-66H,17-18,20-21,26-27H2,1-6H3,(H,58,67)(H,57,59,60);7-10,13,16,19H,11-12,14-15,17-18,35H2,1-6H3,(H,37,38,39);1-9,22-23H,(H,24,25);1H4
• InChIKey: NWJLWNBQPAITND-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 518.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2106.28
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane?

The IUPAC name of tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane (CID 159904406) is tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane.

What is the SMILES notation for tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane?

The canonical SMILES for tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane is C.CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN)ccc2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)ccc2n1C(=O)OC(C)(C)C.O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane?

The InChIKey is NWJLWNBQPAITND-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50FN9O10S.C33H40FN9O4S.C21H12O7.CH4/c1-52(2,3)73-50(69)63(21-18-44-62-45-46(59-28-60-48(45)75-44)57-27-39-37(55)8-7-19-56-39)20-17-43-61-38-22-29(9-16-40(38)64(43)51(70)74-53(4,5)6)26-58-47(67)30-10-13-33-36(23-30)54(72-49(33)68)34-14-11-31(65)24-41(34)71-42-25-32(66)12-15-35(42)54;1-32(2,3)46-30(44)42(14-11-25-40-22-16-20(17-35)9-10-24(22)43(25)31(45)47-33(4,5)6)15-12-26-41-27-28(38-19-39-29(27)48-26)37-18-23-21(34)8-7-13-36-23;22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;/h7-16,19,22-25,28,65-66H,17-18,20-21,26-27H2,1-6H3,(H,58,67)(H,57,59,60);7-10,13,16,19H,11-12,14-15,17-18,35H2,1-6H3,(H,37,38,39);1-9,22-23H,(H,24,25);1H4.

What are the key properties of tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane?

tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane has a molecular weight of 2106.28 g/mol, XLogP of 19.14, 23 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(aminomethyl)-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;methane is sourced from PubChem (CID 159904406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).