(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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine

C66H76F2I3N17O10 — CID 158859430

About (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine

(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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 158859430) has the molecular formula C66H76F2I3N17O10 and a molecular weight of 1684.16 g/mol. Its IUPAC name is (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine
• PubChem CID: 158859430
• Molecular Formula: C66H76F2I3N17O10
• Molecular Weight: 1684.16 g/mol
• Exact Mass: 1683.31
• IUPAC Name: (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine
• SMILES: CC(C)NCCCn1c(Cc2cc3c(cc2[124I])OCO3)nc2c(N)nccc21.C[C@H](O)C(=O)N1CCC(CCn2c(Cc3cc4c(cc3[124I])OCO4)nc3c(N)nc(F)nc32)CC1.C[C@H](O)C(=O)N1CCC(CCn2c(Cc3cc4c(cc3[131I])OCO4)nc3c(N)nc(F)nc32)CC1
• InChI: InChI=1S/2C23H26FIN6O4.C20H24IN5O2/c2*1-12(32)22(33)30-5-2-13(3-6-30)4-7-31-18(27-19-20(26)28-23(24)29-21(19)31)9-14-8-16-17(10-15(14)25)35-11-34-16;1-12(2)23-5-3-7-26-15-4-6-24-20(22)19(15)25-18(26)9-13-8-16-17(10-14(13)21)28-11-27-16/h2*8,10,12-13,32H,2-7,9,11H2,1H3,(H2,26,28,29);4,6,8,10,12,23H,3,5,7,9,11H2,1-2H3,(H2,22,24)/t2*12-;/m00./s1/i25+4;25-3;21-3
• InChIKey: JALWKYWOWPWBBP-PBIKHUCCSA-N
• XLogP: 8.29
• TPSA: 344.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1684.16
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine?

The IUPAC name of (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine (CID 158859430) is (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine.

What is the SMILES notation for (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine?

The canonical SMILES for (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine is CC(C)NCCCn1c(Cc2cc3c(cc2[124I])OCO3)nc2c(N)nccc21.C[C@H](O)C(=O)N1CCC(CCn2c(Cc3cc4c(cc3[124I])OCO4)nc3c(N)nc(F)nc32)CC1.C[C@H](O)C(=O)N1CCC(CCn2c(Cc3cc4c(cc3[131I])OCO4)nc3c(N)nc(F)nc32)CC1.

What is the InChIKey of (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine?

The InChIKey is JALWKYWOWPWBBP-PBIKHUCCSA-N. The full InChI is InChI=1S/2C23H26FIN6O4.C20H24IN5O2/c2*1-12(32)22(33)30-5-2-13(3-6-30)4-7-31-18(27-19-20(26)28-23(24)29-21(19)31)9-14-8-16-17(10-15(14)25)35-11-34-16;1-12(2)23-5-3-7-26-15-4-6-24-20(22)19(15)25-18(26)9-13-8-16-17(10-14(13)21)28-11-27-16/h2*8,10,12-13,32H,2-7,9,11H2,1H3,(H2,26,28,29);4,6,8,10,12,23H,3,5,7,9,11H2,1-2H3,(H2,22,24)/t2*12-;/m00./s1/i25+4;25-3;21-3.

What are the key properties of (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine?

(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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 1684.16 g/mol, XLogP of 8.29, 19 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (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;2-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]-1-[3-(propan-2-ylamino)propyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 158859430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).