2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane

C46H61F2N15O2S3 — CID 158346204

IUPAC2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane
SMILESC.C.Cc1nc(CCNCCc2nc3c(NCc4ncccc4F)nccc3s2)[nH]c1C.Cc1nc(CCNCCc2nc3c(NCc4ncccc4F)nccc3s2)n(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C23H29FN8O2S2.C21H24FN7S.2CH4/c1-15-16(2)32(36(33,34)31(3)4)20(29-15)8-11-25-12-9-21-30-22-19(35-21)7-13-27-23(22)28-14-18-17(24)6-5-10-26-18;1-13-14(2)28-18(27-13)6-9-23-10-7-19-29-20-17(30-19)5-11-25-21(20)26-12-16-15(22)4-3-8-24-16;;/h5-7,10,13,25H,8-9,11-12,14H2,1-4H3,(H,27,28);3-5,8,11,23H,6-7,9-10,12H2,1-2H3,(H,25,26)(H,27,28);2*1H4
InChIKeyGRTLLUHEMNWVHO-UHFFFAOYSA-N
MW990.29 g/mol
LogP7.50
Rot. Bonds20

About 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane

2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane (PubChem CID 158346204) has the molecular formula C46H61F2N15O2S3 and a molecular weight of 990.29 g/mol. Its IUPAC name is 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane.

Molecular Properties

Compound Name2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane
PubChem CID158346204
Molecular FormulaC46H61F2N15O2S3
Molecular Weight990.29 g/mol
Exact Mass989.43
IUPAC Name2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane
SMILESC.C.Cc1nc(CCNCCc2nc3c(NCc4ncccc4F)nccc3s2)[nH]c1C.Cc1nc(CCNCCc2nc3c(NCc4ncccc4F)nccc3s2)n(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C23H29FN8O2S2.C21H24FN7S.2CH4/c1-15-16(2)32(36(33,34)31(3)4)20(29-15)8-11-25-12-9-21-30-22-19(35-21)7-13-27-23(22)28-14-18-17(24)6-5-10-26-18;1-13-14(2)28-18(27-13)6-9-23-10-7-19-29-20-17(30-19)5-11-25-21(20)26-12-16-15(22)4-3-8-24-16;;/h5-7,10,13,25H,8-9,11-12,14H2,1-4H3,(H,27,28);3-5,8,11,23H,6-7,9-10,12H2,1-2H3,(H,25,26)(H,27,28);2*1H4
InChIKeyGRTLLUHEMNWVHO-UHFFFAOYSA-N
XLogP7.50
TPSA209.34 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.29
LogP ≤ 57.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane?
The IUPAC name of 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane (CID 158346204) is 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane.
What is the SMILES notation for 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane?
The canonical SMILES for 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane is C.C.Cc1nc(CCNCCc2nc3c(NCc4ncccc4F)nccc3s2)[nH]c1C.Cc1nc(CCNCCc2nc3c(NCc4ncccc4F)nccc3s2)n(S(=O)(=O)N(C)C)c1C.
What is the InChIKey of 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane?
The InChIKey is GRTLLUHEMNWVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O2S2.C21H24FN7S.2CH4/c1-15-16(2)32(36(33,34)31(3)4)20(29-15)8-11-25-12-9-21-30-22-19(35-21)7-13-27-23(22)28-14-18-17(24)6-5-10-26-18;1-13-14(2)28-18(27-13)6-9-23-10-7-19-29-20-17(30-19)5-11-25-21(20)26-12-16-15(22)4-3-8-24-16;;/h5-7,10,13,25H,8-9,11-12,14H2,1-4H3,(H,27,28);3-5,8,11,23H,6-7,9-10,12H2,1-2H3,(H,25,26)(H,27,28);2*1H4.
What are the key properties of 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane?
2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane has a molecular weight of 990.29 g/mol, XLogP of 7.50, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine;2-[2-[2-[4-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]ethylamino]ethyl]-N,N,4,5-tetramethylimidazole-1-sulfonamide;methane is sourced from PubChem (CID 158346204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).