1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol

C50H60BF2IN14O6 — CID 158449262

About 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol

1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol (PubChem CID 158449262) has the molecular formula C50H60BF2IN14O6 and a molecular weight of 1128.83 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol
• PubChem CID: 158449262
• Molecular Formula: C50H60BF2IN14O6
• Molecular Weight: 1128.83 g/mol
• Exact Mass: 1128.39
• IUPAC Name: 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol
• SMILES: COCCn1cc(-c2ccc(-n3cnc4cnc(N[C@H]5CC[C@H](O)C5)nc43)cc2F)cn1.COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O[C@H]1CC[C@H](Nc2ncc3ncn(-c4ccc(I)c(F)c4)c3n2)C1
• InChI: InChI=1S/C22H24FN7O2.C16H15FIN5O.C12H21BN2O3/c1-32-7-6-29-12-14(10-26-29)18-5-3-16(9-19(18)23)30-13-25-20-11-24-22(28-21(20)30)27-15-2-4-17(31)8-15;17-12-6-10(2-4-13(12)18)23-8-20-14-7-19-16(22-15(14)23)21-9-1-3-11(24)5-9;1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5/h3,5,9-13,15,17,31H,2,4,6-8H2,1H3,(H,24,27,28);2,4,6-9,11,24H,1,3,5H2,(H,19,21,22);8-9H,6-7H2,1-5H3/t15-,17-;9-,11-;/m00./s1
• InChIKey: HDTVPSZIGJAROC-QIUXTZCTSA-N
• XLogP: 6.50
• TPSA: 224.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.83
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol?

The IUPAC name of 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol (CID 158449262) is 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol?

The canonical SMILES for 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol is COCCn1cc(-c2ccc(-n3cnc4cnc(N[C@H]5CC[C@H](O)C5)nc43)cc2F)cn1.COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O[C@H]1CC[C@H](Nc2ncc3ncn(-c4ccc(I)c(F)c4)c3n2)C1.

What is the InChIKey of 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol?

The InChIKey is HDTVPSZIGJAROC-QIUXTZCTSA-N. The full InChI is InChI=1S/C22H24FN7O2.C16H15FIN5O.C12H21BN2O3/c1-32-7-6-29-12-14(10-26-29)18-5-3-16(9-19(18)23)30-13-25-20-11-24-22(28-21(20)30)27-15-2-4-17(31)8-15;17-12-6-10(2-4-13(12)18)23-8-20-14-7-19-16(22-15(14)23)21-9-1-3-11(24)5-9;1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5/h3,5,9-13,15,17,31H,2,4,6-8H2,1H3,(H,24,27,28);2,4,6-9,11,24H,1,3,5H2,(H,19,21,22);8-9H,6-7H2,1-5H3/t15-,17-;9-,11-;/m00./s1.

What are the key properties of 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol?

1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol has a molecular weight of 1128.83 g/mol, XLogP of 6.50, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trans-(1S,3S)-3-[[9-(3-fluoro-4-iodophenyl)purin-2-yl]amino]cyclopentan-1-ol;trans-(1S,3S)-3-[[9-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]purin-2-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 158449262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).