tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate

C62H70F2N16O9S2 — CID 161111492

About tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate

tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate (PubChem CID 161111492) has the molecular formula C62H70F2N16O9S2 and a molecular weight of 1285.47 g/mol. Its IUPAC name is tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate
• PubChem CID: 161111492
• Molecular Formula: C62H70F2N16O9S2
• Molecular Weight: 1285.47 g/mol
• Exact Mass: 1284.49
• IUPAC Name: tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N(CCc1nc2ccc(CO)cc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1.COC(=O)c1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H39FN8O6S.C28H31FN8O3S/c1-33(2,3)48-31(45)42(16-13-26-41-27-28(38-19-39-29(27)50-26)37-18-23-21(35)9-8-14-36-23)15-12-25-40-22-17-20(30(44)47-7)10-11-24(22)43(25)32(46)49-34(4,5)6;1-28(2,3)40-27(39)37(11-8-22-34-19-7-6-17(15-38)13-20(19)35-22)12-9-23-36-24-25(32-16-33-26(24)41-23)31-14-21-18(29)5-4-10-30-21/h8-11,14,17,19H,12-13,15-16,18H2,1-7H3,(H,37,38,39);4-7,10,13,16,38H,8-9,11-12,14-15H2,1-3H3,(H,34,35)(H,31,32,33)
• InChIKey: UJTCQRAVRDPLTM-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 305.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.47
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate?

The IUPAC name of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate (CID 161111492) is tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate.

What is the SMILES notation for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate?

The canonical SMILES for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate is CC(C)(C)OC(=O)N(CCc1nc2ccc(CO)cc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1.COC(=O)c1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate?

The InChIKey is UJTCQRAVRDPLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN8O6S.C28H31FN8O3S/c1-33(2,3)48-31(45)42(16-13-26-41-27-28(38-19-39-29(27)50-26)37-18-23-21(35)9-8-14-36-23)15-12-25-40-22-17-20(30(44)47-7)10-11-24(22)43(25)32(46)49-34(4,5)6;1-28(2,3)40-27(39)37(11-8-22-34-19-7-6-17(15-38)13-20(19)35-22)12-9-23-36-24-25(32-16-33-26(24)41-23)31-14-21-18(29)5-4-10-30-21/h8-11,14,17,19H,12-13,15-16,18H2,1-7H3,(H,37,38,39);4-7,10,13,16,38H,8-9,11-12,14-15H2,1-3H3,(H,34,35)(H,31,32,33).

What are the key properties of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate?

tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate has a molecular weight of 1285.47 g/mol, XLogP of 10.80, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[2-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate;1-O-tert-butyl 5-O-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-1,5-dicarboxylate is sourced from PubChem (CID 161111492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).