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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine

C66H65ClF3N27S3 — CID 157072700

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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine

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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine (PubChem CID 157072700) has the molecular formula C66H65ClF3N27S3 and a molecular weight of 1425.08 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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine.

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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
• PubChem CID: 157072700
• Molecular Formula: C66H65ClF3N27S3
• Molecular Weight: 1425.08 g/mol
• Exact Mass: 1423.47
• 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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
• SMILES: Fc1cccnc1CNc1nc(Cl)nc2sc(CCNCCc3nc4ccccc4[nH]3)nc12.NNc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1.Nc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1
• InChI: InChI=1S/C22H20ClFN8S.C22H23FN10S.C22H22FN9S/c23-22-31-20(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;23-13-4-3-9-26-16(13)12-27-20-19-21(32-22(31-20)33-24)34-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17;23-13-4-3-9-26-16(13)12-27-20-19-21(32-22(24)31-20)33-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12H2,(H,28,29)(H,27,31,32);1-6,9,25H,7-8,10-12,24H2,(H,28,29)(H2,27,31,32,33);1-6,9,25H,7-8,10-12H2,(H,28,29)(H3,24,27,31,32)
• InChIKey: ACPRISDAQYZXLG-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 376.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1425.08
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine?

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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine (CID 157072700) 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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine.

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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine?

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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine is Fc1cccnc1CNc1nc(Cl)nc2sc(CCNCCc3nc4ccccc4[nH]3)nc12.NNc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1.Nc1nc(NCc2ncccc2F)c2nc(CCNCCc3nc4ccccc4[nH]3)sc2n1.

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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine?

The InChIKey is ACPRISDAQYZXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN8S.C22H23FN10S.C22H22FN9S/c23-22-31-20(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;23-13-4-3-9-26-16(13)12-27-20-19-21(32-22(31-20)33-24)34-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17;23-13-4-3-9-26-16(13)12-27-20-19-21(32-22(24)31-20)33-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12H2,(H,28,29)(H,27,31,32);1-6,9,25H,7-8,10-12,24H2,(H,28,29)(H2,27,31,32,33);1-6,9,25H,7-8,10-12H2,(H,28,29)(H3,24,27,31,32).

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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine?

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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine has a molecular weight of 1425.08 g/mol, XLogP of 9.97, 28 rotatable bonds, 12 hydrogen bond donors, and 27 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]-N-[(3-fluoro-2-pyridinyl)methyl]-5-hydrazinyl-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-7-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 157072700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).