(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine

C47H44F2N14O2 — CID 138617586

IUPAC(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine
SMILESC[C@@H](CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.Fc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn([C@@H]4CCOC4)c3n2)c1
InChIInChI=1S/C24H22FN7O.C23H22FN7O/c25-17-9-16(10-26-12-17)22-30-23(21-24(31-22)32(14-29-21)18-6-8-33-13-18)27-7-5-15-11-28-20-4-2-1-3-19(15)20;1-14(12-32)31-13-28-20-22(26-7-6-15-10-27-19-5-3-2-4-18(15)19)29-21(30-23(20)31)16-8-17(24)11-25-9-16/h1-4,9-12,14,18,28H,5-8,13H2,(H,27,30,31);2-5,8-11,13-14,27,32H,6-7,12H2,1H3,(H,26,29,30)/t18-;14-/m10/s1
InChIKeyBSIKPQDKJGVTNO-DVHAOUKUSA-N
MW874.96 g/mol
LogP7.84
Rot. Bonds13

About (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine

(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine (PubChem CID 138617586) has the molecular formula C47H44F2N14O2 and a molecular weight of 874.96 g/mol. Its IUPAC name is (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine.

Molecular Properties

Compound Name(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine
PubChem CID138617586
Molecular FormulaC47H44F2N14O2
Molecular Weight874.96 g/mol
Exact Mass874.37
IUPAC Name(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine
SMILESC[C@@H](CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.Fc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn([C@@H]4CCOC4)c3n2)c1
InChIInChI=1S/C24H22FN7O.C23H22FN7O/c25-17-9-16(10-26-12-17)22-30-23(21-24(31-22)32(14-29-21)18-6-8-33-13-18)27-7-5-15-11-28-20-4-2-1-3-19(15)20;1-14(12-32)31-13-28-20-22(26-7-6-15-10-27-19-5-3-2-4-18(15)19)29-21(30-23(20)31)16-8-17(24)11-25-9-16/h1-4,9-12,14,18,28H,5-8,13H2,(H,27,30,31);2-5,8-11,13-14,27,32H,6-7,12H2,1H3,(H,26,29,30)/t18-;14-/m10/s1
InChIKeyBSIKPQDKJGVTNO-DVHAOUKUSA-N
XLogP7.84
TPSA198.08 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.96
LogP ≤ 57.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine?
The IUPAC name of (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine (CID 138617586) is (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine.
What is the SMILES notation for (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine?
The canonical SMILES for (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine is C[C@@H](CO)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.Fc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn([C@@H]4CCOC4)c3n2)c1.
What is the InChIKey of (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine?
The InChIKey is BSIKPQDKJGVTNO-DVHAOUKUSA-N. The full InChI is InChI=1S/C24H22FN7O.C23H22FN7O/c25-17-9-16(10-26-12-17)22-30-23(21-24(31-22)32(14-29-21)18-6-8-33-13-18)27-7-5-15-11-28-20-4-2-1-3-19(15)20;1-14(12-32)31-13-28-20-22(26-7-6-15-10-27-19-5-3-2-4-18(15)19)29-21(30-23(20)31)16-8-17(24)11-25-9-16/h1-4,9-12,14,18,28H,5-8,13H2,(H,27,30,31);2-5,8-11,13-14,27,32H,6-7,12H2,1H3,(H,26,29,30)/t18-;14-/m10/s1.
What are the key properties of (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine?
(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine has a molecular weight of 874.96 g/mol, XLogP of 7.84, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine is sourced from PubChem (CID 138617586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).