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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate

C62H72F2N16O10S3 — CID 159495586

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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate

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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate (PubChem CID 159495586) has the molecular formula C62H72F2N16O10S3 and a molecular weight of 1335.56 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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate.

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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate
• PubChem CID: 159495586
• Molecular Formula: C62H72F2N16O10S3
• Molecular Weight: 1335.56 g/mol
• Exact Mass: 1334.47
• 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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(COS(C)(=O)=O)ccc2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(CCc1nc2ccc(CO)cc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1
• InChI: InChI=1S/C34H41FN8O7S2.C28H31FN8O3S/c1-33(2,3)49-31(44)42(16-13-27-41-28-29(38-20-39-30(28)51-27)37-18-24-22(35)9-8-14-36-24)15-12-26-40-23-17-21(19-48-52(7,46)47)10-11-25(23)43(26)32(45)50-34(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/h8-11,14,17,20H,12-13,15-16,18-19H2,1-7H3,(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: LYSXHCOIYBFXIN-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 322.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.56
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate?

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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate (CID 159495586) 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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate.

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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate?

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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate is CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(COS(C)(=O)=O)ccc2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N(CCc1nc2ccc(CO)cc2[nH]1)CCc1nc2c(NCc3ncccc3F)ncnc2s1.

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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate?

The InChIKey is LYSXHCOIYBFXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O7S2.C28H31FN8O3S/c1-33(2,3)49-31(44)42(16-13-27-41-28-29(38-20-39-30(28)51-27)37-18-24-22(35)9-8-14-36-24)15-12-26-40-23-17-21(19-48-52(7,46)47)10-11-25(23)43(26)32(45)50-34(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/h8-11,14,17,20H,12-13,15-16,18-19H2,1-7H3,(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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate?

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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate has a molecular weight of 1335.56 g/mol, XLogP of 10.49, 22 rotatable bonds, 4 hydrogen bond donors, and 25 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;tert-butyl 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]-5-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 159495586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).