2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol

C59H94Br2F2I2N14O8 — CID 90899952

About 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol

2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol (PubChem CID 90899952) has the molecular formula C59H94Br2F2I2N14O8 and a molecular weight of 1579.10 g/mol. Its IUPAC name is 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol
• PubChem CID: 90899952
• Molecular Formula: C59H94Br2F2I2N14O8
• Molecular Weight: 1579.10 g/mol
• Exact Mass: 1576.38
• IUPAC Name: 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol
• SMILES: CC(C)N(CCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCO.CCCBr.CCCN(CCO)C(C)C.CCCN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C.OCCBr
• InChI: InChI=1S/C21H26FIN6O2.C20H24FIN6O3.C8H19NO.C5H13NO.C3H7Br.C2H5BrO/c1-4-5-28(12(2)3)6-7-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)31-11-30-15;1-11(2)27(5-6-29)3-4-28-16(24-17-18(23)25-20(21)26-19(17)28)8-12-7-14-15(9-13(12)22)31-10-30-14;1-4-5-9(6-7-10)8(2)3;1-5(2)6-3-4-7;1-2-3-4;3-1-2-4/h8,10,12H,4-7,9,11H2,1-3H3,(H2,24,26,27);7,9,11,29H,3-6,8,10H2,1-2H3,(H2,23,25,26);8,10H,4-7H2,1-3H3;5-7H,3-4H2,1-2H3;2-3H2,1H3;4H,1-2H2
• InChIKey: YHESLAMRXZVTHZ-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 278.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1579.10
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol?

The IUPAC name of 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol (CID 90899952) is 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol.

What is the SMILES notation for 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol?

The canonical SMILES for 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol is CC(C)N(CCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCO.CCCBr.CCCN(CCO)C(C)C.CCCN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C.OCCBr.

What is the InChIKey of 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol?

The InChIKey is YHESLAMRXZVTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FIN6O2.C20H24FIN6O3.C8H19NO.C5H13NO.C3H7Br.C2H5BrO/c1-4-5-28(12(2)3)6-7-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)31-11-30-15;1-11(2)27(5-6-29)3-4-28-16(24-17-18(23)25-20(21)26-19(17)28)8-12-7-14-15(9-13(12)22)31-10-30-14;1-4-5-9(6-7-10)8(2)3;1-5(2)6-3-4-7;1-2-3-4;3-1-2-4/h8,10,12H,4-7,9,11H2,1-3H3,(H2,24,26,27);7,9,11,29H,3-6,8,10H2,1-2H3,(H2,23,25,26);8,10H,4-7H2,1-3H3;5-7H,3-4H2,1-2H3;2-3H2,1H3;4H,1-2H2.

What are the key properties of 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol?

2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol has a molecular weight of 1579.10 g/mol, XLogP of 9.01, 26 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]ethanol;2-bromoethanol;1-bromopropane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[propan-2-yl(propyl)amino]ethyl]purin-6-amine;2-(propan-2-ylamino)ethanol;2-[propan-2-yl(propyl)amino]ethanol is sourced from PubChem (CID 90899952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).