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

C82H124BrF3I3N21O12S — CID 91585256

IUPAC3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol
SMILESCC(C)N(CCCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)N(CCCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCO.CCCCBr.CCCCN(CCO)C(C)C.CCCCN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C
InChIInChI=1S/C22H28FIN6O2.C21H27FIN7O5S.C21H26FIN6O3.C9H21NO.C5H13NO.C4H9Br/c1-4-5-6-29(13(2)3)7-8-30-18(26-19-20(25)27-22(23)28-21(19)30)10-14-9-16-17(11-15(14)24)32-12-31-16;1-12(2)29(4-3-7-35-36(25,31)32)5-6-30-17(26-18-19(24)27-21(22)28-20(18)30)9-13-8-15-16(10-14(13)23)34-11-33-15;1-12(2)28(4-3-7-30)5-6-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)32-11-31-15;1-4-5-6-10(7-8-11)9(2)3;1-5(2)6-3-4-7;1-2-3-4-5/h9,11,13H,4-8,10,12H2,1-3H3,(H2,25,27,28);8,10,12H,3-7,9,11H2,1-2H3,(H2,24,27,28)(H2,25,31,32);8,10,12,30H,3-7,9,11H2,1-2H3,(H2,24,26,27);9,11H,4-8H2,1-3H3;5-7H,3-4H2,1-2H3;2-4H2,1H3
InChIKeyKYFPVDMULCZBKE-UHFFFAOYSA-N
MW2145.71 g/mol
LogP11.99
Rot. Bonds40

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

3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol (PubChem CID 91585256) has the molecular formula C82H124BrF3I3N21O12S and a molecular weight of 2145.71 g/mol. Its IUPAC name is 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol
PubChem CID91585256
Molecular FormulaC82H124BrF3I3N21O12S
Molecular Weight2145.71 g/mol
Exact Mass2143.57
IUPAC Name3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol
SMILESCC(C)N(CCCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)N(CCCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCO.CCCCBr.CCCCN(CCO)C(C)C.CCCCN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C
InChIInChI=1S/C22H28FIN6O2.C21H27FIN7O5S.C21H26FIN6O3.C9H21NO.C5H13NO.C4H9Br/c1-4-5-6-29(13(2)3)7-8-30-18(26-19-20(25)27-22(23)28-21(19)30)10-14-9-16-17(11-15(14)24)32-12-31-16;1-12(2)29(4-3-7-35-36(25,31)32)5-6-30-17(26-18-19(24)27-21(22)28-20(18)30)9-13-8-15-16(10-14(13)23)34-11-33-15;1-12(2)28(4-3-7-30)5-6-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)32-11-31-15;1-4-5-6-10(7-8-11)9(2)3;1-5(2)6-3-4-7;1-2-3-4-5/h9,11,13H,4-8,10,12H2,1-3H3,(H2,25,27,28);8,10,12H,3-7,9,11H2,1-2H3,(H2,24,27,28)(H2,25,31,32);8,10,12,30H,3-7,9,11H2,1-2H3,(H2,24,26,27);9,11H,4-8H2,1-3H3;5-7H,3-4H2,1-2H3;2-4H2,1H3
InChIKeyKYFPVDMULCZBKE-UHFFFAOYSA-N
XLogP11.99
TPSA419.31 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002145.71
LogP ≤ 511.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol with MolForge

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Launch Full Analysis

Related Compounds

Sulfamic acid 2-({2-[6-amino-2-fluoro-8-(6-iodo-benzo[1,3]dioxol-5-ylmethyl)-purin-9-yl]-ethyl}-isopropyl-amino)-ethyl ester
CID 25262864
2-[[(Z)-2-amino-3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]prop-1-enyl]amino]ethyl sulfamate
CID 59708913
3-[[3-[6-Amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]propyl sulfamate
CID 90836218
2-[[3-[6-Amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-2-iminopropyl]amino]ethyl sulfamate
CID 91032456
1-[4-[6-Amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]piperidin-4-ol;sulfamic acid
CID 68877225
1-[4-[6-Amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;sulfamic acid
CID 68877612
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
4-[2-[6-Amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol;4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butyl sulfamate;1-bromopentane;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-[pentyl(propan-2-yl)amino]ethyl]purin-6-amine;2-[pentyl(propan-2-yl)amino]ethanol;2-(propan-2-ylamino)ethanol
CID 91307257
4-[2-[6-Amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol
CID 157244467
1-[4-[6-Amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol
CID 157445381
(2S)-1-[4-[2-[6-amino-2-fluoro-8-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[2-[6-amino-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 157962099
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine;9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]purin-6-amine;2-fluoro-8-[(6-(124I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine;2-fluoro-8-[(6-(131I)iodo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 157975343

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol?
The IUPAC name of 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol (CID 91585256) is 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol.
What is the SMILES notation for 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol?
The canonical SMILES for 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol is CC(C)N(CCCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)N(CCCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCO.CCCCBr.CCCCN(CCO)C(C)C.CCCCN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C.
What is the InChIKey of 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol?
The InChIKey is KYFPVDMULCZBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FIN6O2.C21H27FIN7O5S.C21H26FIN6O3.C9H21NO.C5H13NO.C4H9Br/c1-4-5-6-29(13(2)3)7-8-30-18(26-19-20(25)27-22(23)28-21(19)30)10-14-9-16-17(11-15(14)24)32-12-31-16;1-12(2)29(4-3-7-35-36(25,31)32)5-6-30-17(26-18-19(24)27-21(22)28-20(18)30)9-13-8-15-16(10-14(13)23)34-11-33-15;1-12(2)28(4-3-7-30)5-6-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)32-11-31-15;1-4-5-6-10(7-8-11)9(2)3;1-5(2)6-3-4-7;1-2-3-4-5/h9,11,13H,4-8,10,12H2,1-3H3,(H2,25,27,28);8,10,12H,3-7,9,11H2,1-2H3,(H2,24,27,28)(H2,25,31,32);8,10,12,30H,3-7,9,11H2,1-2H3,(H2,24,26,27);9,11H,4-8H2,1-3H3;5-7H,3-4H2,1-2H3;2-4H2,1H3.
What are the key properties of 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol?
3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol has a molecular weight of 2145.71 g/mol, XLogP of 11.99, 40 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propan-1-ol;3-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]propyl sulfamate;1-bromobutane;2-[butyl(propan-2-yl)amino]ethanol;9-[2-[butyl(propan-2-yl)amino]ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 91585256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).