2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate

C48H46F2N16O4S2 — CID 159885567

About 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate

2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 159885567) has the molecular formula C48H46F2N16O4S2 and a molecular weight of 1013.13 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 159885567
• Molecular Formula: C48H46F2N16O4S2
• Molecular Weight: 1013.13 g/mol
• Exact Mass: 1012.33
• IUPAC Name: 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate
• SMILES: C=Cc1nc2ccc(C(=O)OC)cc2[nH]1.COC(=O)c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1.NCCc1nc2c(NCc3ncccc3F)ncnc2s1
• InChI: InChI=1S/C24H23FN8O2S.C13H13FN6S.C11H10N2O2/c1-35-24(34)14-4-5-16-17(11-14)32-19(31-16)6-9-26-10-7-20-33-21-22(29-13-30-23(21)36-20)28-12-18-15(25)3-2-8-27-18;14-8-2-1-5-16-9(8)6-17-12-11-13(19-7-18-12)21-10(20-11)3-4-15;1-3-10-12-8-5-4-7(11(14)15-2)6-9(8)13-10/h2-5,8,11,13,26H,6-7,9-10,12H2,1H3,(H,31,32)(H,28,29,30);1-2,5,7H,3-4,6,15H2,(H,17,18,19);3-6H,1H2,2H3,(H,12,13)
• InChIKey: NUCAWWLWNQULLU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 275.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1013.13
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate (CID 159885567) is 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate is C=Cc1nc2ccc(C(=O)OC)cc2[nH]1.COC(=O)c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1.NCCc1nc2c(NCc3ncccc3F)ncnc2s1.

What is the InChIKey of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate?

The InChIKey is NUCAWWLWNQULLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O2S.C13H13FN6S.C11H10N2O2/c1-35-24(34)14-4-5-16-17(11-14)32-19(31-16)6-9-26-10-7-20-33-21-22(29-13-30-23(21)36-20)28-12-18-15(25)3-2-8-27-18;14-8-2-1-5-16-9(8)6-17-12-11-13(19-7-18-12)21-10(20-11)3-4-15;1-3-10-12-8-5-4-7(11(14)15-2)6-9(8)13-10/h2-5,8,11,13,26H,6-7,9-10,12H2,1H3,(H,31,32)(H,28,29,30);1-2,5,7H,3-4,6,15H2,(H,17,18,19);3-6H,1H2,2H3,(H,12,13).

What are the key properties of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate?

2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 1013.13 g/mol, XLogP of 7.00, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;methyl 2-ethenyl-3H-benzimidazole-5-carboxylate;methyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 159885567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).