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

C87H134BrF3I3N21O12S — CID 91307257

IUPAC4-[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
SMILESCC(C)N(CCCCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)N(CCCCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCO.CCCCCBr.CCCCCN(CCO)C(C)C.CCCCCN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C
InChIInChI=1S/C23H30FIN6O2.C22H29FIN7O5S.C22H28FIN6O3.C10H23NO.C5H11Br.C5H13NO/c1-4-5-6-7-30(14(2)3)8-9-31-19(27-20-21(26)28-23(24)29-22(20)31)11-15-10-17-18(12-16(15)25)33-13-32-17;1-13(2)30(5-3-4-8-36-37(26,32)33)6-7-31-18(27-19-20(25)28-22(23)29-21(19)31)10-14-9-16-17(11-15(14)24)35-12-34-16;1-13(2)29(5-3-4-8-31)6-7-30-18(26-19-20(25)27-22(23)28-21(19)30)10-14-9-16-17(11-15(14)24)33-12-32-16;1-4-5-6-7-11(8-9-12)10(2)3;1-2-3-4-5-6;1-5(2)6-3-4-7/h10,12,14H,4-9,11,13H2,1-3H3,(H2,26,28,29);9,11,13H,3-8,10,12H2,1-2H3,(H2,25,28,29)(H2,26,32,33);9,11,13,31H,3-8,10,12H2,1-2H3,(H2,25,27,28);10,12H,4-9H2,1-3H3;2-5H2,1H3;5-7H,3-4H2,1-2H3
InChIKeySUHIWKVLZFPXKQ-UHFFFAOYSA-N
MW2215.84 g/mol
LogP13.94
Rot. Bonds45

About 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

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 (PubChem CID 91307257) has the molecular formula C87H134BrF3I3N21O12S and a molecular weight of 2215.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID91307257
Molecular FormulaC87H134BrF3I3N21O12S
Molecular Weight2215.84 g/mol
Exact Mass2213.65
IUPAC Name4-[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
SMILESCC(C)N(CCCCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)N(CCCCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCO.CCCCCBr.CCCCCN(CCO)C(C)C.CCCCCN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C
InChIInChI=1S/C23H30FIN6O2.C22H29FIN7O5S.C22H28FIN6O3.C10H23NO.C5H11Br.C5H13NO/c1-4-5-6-7-30(14(2)3)8-9-31-19(27-20-21(26)28-23(24)29-22(20)31)11-15-10-17-18(12-16(15)25)33-13-32-17;1-13(2)30(5-3-4-8-36-37(26,32)33)6-7-31-18(27-19-20(25)28-22(23)29-21(19)31)10-14-9-16-17(11-15(14)24)35-12-34-16;1-13(2)29(5-3-4-8-31)6-7-30-18(26-19-20(25)27-22(23)28-21(19)30)10-14-9-16-17(11-15(14)24)33-12-32-16;1-4-5-6-7-11(8-9-12)10(2)3;1-2-3-4-5-6;1-5(2)6-3-4-7/h10,12,14H,4-9,11,13H2,1-3H3,(H2,26,28,29);9,11,13H,3-8,10,12H2,1-2H3,(H2,25,28,29)(H2,26,32,33);9,11,13,31H,3-8,10,12H2,1-2H3,(H2,25,27,28);10,12H,4-9H2,1-3H3;2-5H2,1H3;5-7H,3-4H2,1-2H3
InChIKeySUHIWKVLZFPXKQ-UHFFFAOYSA-N
XLogP13.94
TPSA419.31 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds45
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002215.84
LogP ≤ 513.94
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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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
9-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;9-cyclopentyl-N-cyclopropyl-2-(trifluoromethyl)purin-6-amine;N-cyclopropyl-9-[(3,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
CID 160984461
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
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
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
sodium;tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate;tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate;tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;iodine-124(1-);iodide
CID 158122560

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(CCCCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)N(CCCCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)NCCO.CCCCCBr.CCCCCN(CCO)C(C)C.CCCCCN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C.
What is the InChIKey of 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?
The InChIKey is SUHIWKVLZFPXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FIN6O2.C22H29FIN7O5S.C22H28FIN6O3.C10H23NO.C5H11Br.C5H13NO/c1-4-5-6-7-30(14(2)3)8-9-31-19(27-20-21(26)28-23(24)29-22(20)31)11-15-10-17-18(12-16(15)25)33-13-32-17;1-13(2)30(5-3-4-8-36-37(26,32)33)6-7-31-18(27-19-20(25)28-22(23)29-21(19)31)10-14-9-16-17(11-15(14)24)35-12-34-16;1-13(2)29(5-3-4-8-31)6-7-30-18(26-19-20(25)27-22(23)28-21(19)30)10-14-9-16-17(11-15(14)24)33-12-32-16;1-4-5-6-7-11(8-9-12)10(2)3;1-2-3-4-5-6;1-5(2)6-3-4-7/h10,12,14H,4-9,11,13H2,1-3H3,(H2,26,28,29);9,11,13H,3-8,10,12H2,1-2H3,(H2,25,28,29)(H2,26,32,33);9,11,13,31H,3-8,10,12H2,1-2H3,(H2,25,27,28);10,12H,4-9H2,1-3H3;2-5H2,1H3;5-7H,3-4H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2215.84 g/mol, XLogP of 13.94, 45 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91307257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).