tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane

C82H99F2N21O11S2 — CID 158184155

About tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane

tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane (PubChem CID 158184155) has the molecular formula C82H99F2N21O11S2 and a molecular weight of 1656.96 g/mol. Its IUPAC name is tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane.

Molecular Properties

• Compound Name: tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane
• PubChem CID: 158184155
• Molecular Formula: C82H99F2N21O11S2
• Molecular Weight: 1656.96 g/mol
• Exact Mass: 1655.72
• IUPAC Name: tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane
• SMILES: C.C#CCCC1(CCC(=O)Cc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1.C#CCCC1(CCC(=O)O)N=N1.CC(C)(C)OC(=O)N(CCc1nc2ccc(N)cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1
• InChI: InChI=1S/C41H47FN10O5S.C32H38FN9O4S.C8H10N2O2.CH4/c1-8-9-17-41(49-50-41)18-14-27(53)22-26-12-13-29-30(23-26)47-32(46-29)15-20-51(37(54)56-39(2,3)4)21-16-33-48-34-35(44-25-45-36(34)58-33)52(38(55)57-40(5,6)7)24-31-28(42)11-10-19-43-31;1-31(2,3)45-29(43)41(14-11-24-38-21-10-9-19(34)16-22(21)39-24)15-12-25-40-26-27(36-18-37-28(26)47-25)42(30(44)46-32(4,5)6)17-23-20(33)8-7-13-35-23;1-2-3-5-8(9-10-8)6-4-7(11)12;/h1,10-13,19,23,25H,9,14-18,20-22,24H2,2-7H3,(H,46,47);7-10,13,16,18H,11-12,14-15,17,34H2,1-6H3,(H,38,39);1H,3-6H2,(H,11,12);1H4
• InChIKey: FYYGNWXAYDKMNT-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 408.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.96
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane?

The IUPAC name of tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane (CID 158184155) is tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane.

What is the SMILES notation for tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane?

The canonical SMILES for tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane is C.C#CCCC1(CCC(=O)Cc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1.C#CCCC1(CCC(=O)O)N=N1.CC(C)(C)OC(=O)N(CCc1nc2ccc(N)cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1.

What is the InChIKey of tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane?

The InChIKey is FYYGNWXAYDKMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN10O5S.C32H38FN9O4S.C8H10N2O2.CH4/c1-8-9-17-41(49-50-41)18-14-27(53)22-26-12-13-29-30(23-26)47-32(46-29)15-20-51(37(54)56-39(2,3)4)21-16-33-48-34-35(44-25-45-36(34)58-33)52(38(55)57-40(5,6)7)24-31-28(42)11-10-19-43-31;1-31(2,3)45-29(43)41(14-11-24-38-21-10-9-19(34)16-22(21)39-24)15-12-25-40-26-27(36-18-37-28(26)47-25)42(30(44)46-32(4,5)6)17-23-20(33)8-7-13-35-23;1-2-3-5-8(9-10-8)6-4-7(11)12;/h1,10-13,19,23,25H,9,14-18,20-22,24H2,2-7H3,(H,46,47);7-10,13,16,18H,11-12,14-15,17,34H2,1-6H3,(H,38,39);1H,3-6H2,(H,11,12);1H4.

What are the key properties of tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane?

tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane has a molecular weight of 1656.96 g/mol, XLogP of 16.03, 30 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;methane is sourced from PubChem (CID 158184155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).