9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine

C49H53FN14O2 — CID 139448109

IUPAC9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine
SMILESCc1ccc2c3ccc(C(C)(C)Cc4ccc5c(c4)c4ccc(F)cc4n5CCNCCOCn4cnc5c(N)ncnc54)cc3n(CCNCCOCn3cnc4c(N)ncnc43)c2c1
InChIInChI=1S/C49H53FN14O2/c1-31-4-8-35-36-9-6-33(22-41(36)64(40(35)20-31)17-13-54-15-19-66-30-62-28-60-44-46(52)56-26-58-48(44)62)49(2,3)24-32-5-11-39-38(21-32)37-10-7-34(50)23-42(37)63(39)16-12-53-14-18-65-29-61-27-59-43-45(51)55-25-57-47(43)61/h4-11,20-23,25-28,53-54H,12-19,24,29-30H2,1-3H3,(H2,51,55,57)(H2,52,56,58)
InChIKeyLVAUBBZUEOBJMM-UHFFFAOYSA-N
MW889.06 g/mol
LogP6.84
Rot. Bonds19

About 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine

9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine (PubChem CID 139448109) has the molecular formula C49H53FN14O2 and a molecular weight of 889.06 g/mol. Its IUPAC name is 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine
PubChem CID139448109
Molecular FormulaC49H53FN14O2
Molecular Weight889.06 g/mol
Exact Mass888.45
IUPAC Name9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine
SMILESCc1ccc2c3ccc(C(C)(C)Cc4ccc5c(c4)c4ccc(F)cc4n5CCNCCOCn4cnc5c(N)ncnc54)cc3n(CCNCCOCn3cnc4c(N)ncnc43)c2c1
InChIInChI=1S/C49H53FN14O2/c1-31-4-8-35-36-9-6-33(22-41(36)64(40(35)20-31)17-13-54-15-19-66-30-62-28-60-44-46(52)56-26-58-48(44)62)49(2,3)24-32-5-11-39-38(21-32)37-10-7-34(50)23-42(37)63(39)16-12-53-14-18-65-29-61-27-59-43-45(51)55-25-57-47(43)61/h4-11,20-23,25-28,53-54H,12-19,24,29-30H2,1-3H3,(H2,51,55,57)(H2,52,56,58)
InChIKeyLVAUBBZUEOBJMM-UHFFFAOYSA-N
XLogP6.84
TPSA191.62 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.06
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine?
The IUPAC name of 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine (CID 139448109) is 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine.
What is the SMILES notation for 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine?
The canonical SMILES for 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine is Cc1ccc2c3ccc(C(C)(C)Cc4ccc5c(c4)c4ccc(F)cc4n5CCNCCOCn4cnc5c(N)ncnc54)cc3n(CCNCCOCn3cnc4c(N)ncnc43)c2c1.
What is the InChIKey of 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine?
The InChIKey is LVAUBBZUEOBJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53FN14O2/c1-31-4-8-35-36-9-6-33(22-41(36)64(40(35)20-31)17-13-54-15-19-66-30-62-28-60-44-46(52)56-26-58-48(44)62)49(2,3)24-32-5-11-39-38(21-32)37-10-7-34(50)23-42(37)63(39)16-12-53-14-18-65-29-61-27-59-43-45(51)55-25-57-47(43)61/h4-11,20-23,25-28,53-54H,12-19,24,29-30H2,1-3H3,(H2,51,55,57)(H2,52,56,58).
What are the key properties of 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine?
9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine has a molecular weight of 889.06 g/mol, XLogP of 6.84, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[6-[2-[9-[2-[2-[(6-aminopurin-9-yl)methoxy]ethylamino]ethyl]-7-methylcarbazol-2-yl]-2-methylpropyl]-2-fluorocarbazol-9-yl]ethylamino]ethoxymethyl]purin-6-amine is sourced from PubChem (CID 139448109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).