2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine

C28H29F2N7O — CID 67447800

IUPAC2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine
SMILESFc1ccc(CCNCCn2cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c3cc(F)ccc32)cc1
InChIInChI=1S/C28H29F2N7O/c29-20-5-3-19(4-6-20)9-10-31-11-13-36-15-25(23-14-21(30)7-8-24(23)36)38-16-22-2-1-12-37(22)28-26-27(33-17-32-26)34-18-35-28/h3-8,14-15,17-18,22,31H,1-2,9-13,16H2,(H,32,33,34,35)/t22-/m1/s1
InChIKeyORTRAMIDZNKNQK-JOCHJYFZSA-N
MW517.58 g/mol
LogP4.47
Rot. Bonds10

About 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine

2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine (PubChem CID 67447800) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine
PubChem CID67447800
Molecular FormulaC28H29F2N7O
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Name2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine
SMILESFc1ccc(CCNCCn2cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c3cc(F)ccc32)cc1
InChIInChI=1S/C28H29F2N7O/c29-20-5-3-19(4-6-20)9-10-31-11-13-36-15-25(23-14-21(30)7-8-24(23)36)38-16-22-2-1-12-37(22)28-26-27(33-17-32-26)34-18-35-28/h3-8,14-15,17-18,22,31H,1-2,9-13,16H2,(H,32,33,34,35)/t22-/m1/s1
InChIKeyORTRAMIDZNKNQK-JOCHJYFZSA-N
XLogP4.47
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine (CID 67447800) is 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine is Fc1ccc(CCNCCn2cc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine?
The InChIKey is ORTRAMIDZNKNQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29F2N7O/c29-20-5-3-19(4-6-20)9-10-31-11-13-36-15-25(23-14-21(30)7-8-24(23)36)38-16-22-2-1-12-37(22)28-26-27(33-17-32-26)34-18-35-28/h3-8,14-15,17-18,22,31H,1-2,9-13,16H2,(H,32,33,34,35)/t22-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine?
2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine has a molecular weight of 517.58 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[5-fluoro-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indol-1-yl]ethyl]ethanamine is sourced from PubChem (CID 67447800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).