[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate

C31H34FN7O2 — CID 138546426

IUPAC[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1ccc2[nH]cc(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c2c1
InChIInChI=1S/C31H34FN7O2/c1-4-5-6-7-8-9-27(40)41-24-10-11-26-25(15-24)21(17-35-26)12-13-34-30-28-31(39(19-36-28)20(2)3)38-29(37-30)22-14-23(32)18-33-16-22/h8-11,14-20,35H,4-7,12-13H2,1-3H3,(H,34,37,38)/b9-8+
InChIKeyYSRLXLLRFCZDQO-CMDGGOBGSA-N
MW555.66 g/mol
LogP6.79
Rot. Bonds12

About [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate

[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate (PubChem CID 138546426) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate.

Molecular Properties

Compound Name[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate
PubChem CID138546426
Molecular FormulaC31H34FN7O2
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC Name[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1ccc2[nH]cc(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c2c1
InChIInChI=1S/C31H34FN7O2/c1-4-5-6-7-8-9-27(40)41-24-10-11-26-25(15-24)21(17-35-26)12-13-34-30-28-31(39(19-36-28)20(2)3)38-29(37-30)22-14-23(32)18-33-16-22/h8-11,14-20,35H,4-7,12-13H2,1-3H3,(H,34,37,38)/b9-8+
InChIKeyYSRLXLLRFCZDQO-CMDGGOBGSA-N
XLogP6.79
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] 8-[4-(4-aminophenyl)butanoylamino]octanoate
CID 138546424
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 70875118
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135376297
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine
CID 162474601
3-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-ol
CID 59408923
tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 146405531
2-[2-(5-fluoro-3-pyridinyl)-6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]propan-1-ol
CID 159036566
5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one
CID 59408947
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
[3-[3-[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]propyl]-1H-indol-5-yl] 6-aminohexanoate
CID 159505908
5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile
CID 123605332

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate?
The IUPAC name of [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate (CID 138546426) is [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate.
What is the SMILES notation for [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate?
The canonical SMILES for [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate is CCCCC/C=C/C(=O)Oc1ccc2[nH]cc(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c2c1.
What is the InChIKey of [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate?
The InChIKey is YSRLXLLRFCZDQO-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-4-5-6-7-8-9-27(40)41-24-10-11-26-25(15-24)21(17-35-26)12-13-34-30-28-31(39(19-36-28)20(2)3)38-29(37-30)22-14-23(32)18-33-16-22/h8-11,14-20,35H,4-7,12-13H2,1-3H3,(H,34,37,38)/b9-8+.
What are the key properties of [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate?
[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate has a molecular weight of 555.66 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl] (E)-oct-2-enoate is sourced from PubChem (CID 138546426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).