2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane

C70H70ClF3N24O3S3 — CID 157480778

About 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane

2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane (PubChem CID 157480778) has the molecular formula C70H70ClF3N24O3S3 and a molecular weight of 1484.14 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane.

Molecular Properties

• Compound Name: 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane
• PubChem CID: 157480778
• Molecular Formula: C70H70ClF3N24O3S3
• Molecular Weight: 1484.14 g/mol
• Exact Mass: 1482.49
• IUPAC Name: 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane
• SMILES: C.CC(=O)COc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1.Fc1cccnc1CNc1nc(Cl)nc2sc(CCNCCc3nc4ccccc4[nH]3)nc12.O=c1nc2sc(CCNCCc3nc4ccccc4[nH]3)nc2c(NCc2ncccc2F)[nH]1
• InChI: InChI=1S/C25H25FN8O2S.C22H20ClFN8S.C22H21FN8OS.CH4/c1-15(35)14-36-25-33-23(29-13-19-16(26)5-4-10-28-19)22-24(34-25)37-21(32-22)9-12-27-11-8-20-30-17-6-2-3-7-18(17)31-20;23-22-31-20(27-12-16-13(24)4-3-9-26-16)19-21(32-22)33-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17;23-13-4-3-9-25-16(13)12-26-20-19-21(31-22(32)30-20)33-18(29-19)8-11-24-10-7-17-27-14-5-1-2-6-15(14)28-17;/h2-7,10,27H,8-9,11-14H2,1H3,(H,30,31)(H,29,33,34);1-6,9,25H,7-8,10-12H2,(H,28,29)(H,27,31,32);1-6,9,24H,7-8,10-12H2,(H,27,28)(H2,26,30,31,32);1H4
• InChIKey: BWDAZOSXAQWLDE-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 359.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1484.14
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane?

The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane (CID 157480778) is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane.

What is the SMILES notation for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane?

The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane is C.CC(=O)COc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1.Fc1cccnc1CNc1nc(Cl)nc2sc(CCNCCc3nc4ccccc4[nH]3)nc12.O=c1nc2sc(CCNCCc3nc4ccccc4[nH]3)nc2c(NCc2ncccc2F)[nH]1.

What is the InChIKey of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane?

The InChIKey is BWDAZOSXAQWLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2S.C22H20ClFN8S.C22H21FN8OS.CH4/c1-15(35)14-36-25-33-23(29-13-19-16(26)5-4-10-28-19)22-24(34-25)37-21(32-22)9-12-27-11-8-20-30-17-6-2-3-7-18(17)31-20;23-22-31-20(27-12-16-13(24)4-3-9-26-16)19-21(32-22)33-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17;23-13-4-3-9-25-16(13)12-26-20-19-21(31-22(32)30-20)33-18(29-19)8-11-24-10-7-17-27-14-5-1-2-6-15(14)28-17;/h2-7,10,27H,8-9,11-14H2,1H3,(H,30,31)(H,29,33,34);1-6,9,25H,7-8,10-12H2,(H,28,29)(H,27,31,32);1-6,9,24H,7-8,10-12H2,(H,27,28)(H2,26,30,31,32);1H4.

What are the key properties of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane?

2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane has a molecular weight of 1484.14 g/mol, XLogP of 11.00, 30 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-6H-[1,3]thiazolo[5,4-d]pyrimidin-5-one;1-[[2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]propan-2-one;methane is sourced from PubChem (CID 157480778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).