5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile

C27H21FN8O2 — CID 162474582

IUPAC5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile
SMILESC[C@@H]1COc2nc3c(NCCc4ccc(O)c(-c5cncc(C#N)c5)c4)nc(-c4cncc(F)c4)nc3n21
InChIInChI=1S/C27H21FN8O2/c1-15-14-38-27-33-23-25(34-24(35-26(23)36(15)27)19-8-20(28)13-31-12-19)32-5-4-16-2-3-22(37)21(7-16)18-6-17(9-29)10-30-11-18/h2-3,6-8,10-13,15,37H,4-5,14H2,1H3,(H,32,34,35)/t15-/m1/s1
InChIKeyDMVIUKZUKGHSPH-OAHLLOKOSA-N
MW508.52 g/mol
LogP4.27
Rot. Bonds6

About 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile

5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile (PubChem CID 162474582) has the molecular formula C27H21FN8O2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile
PubChem CID162474582
Molecular FormulaC27H21FN8O2
Molecular Weight508.52 g/mol
Exact Mass508.18
IUPAC Name5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile
SMILESC[C@@H]1COc2nc3c(NCCc4ccc(O)c(-c5cncc(C#N)c5)c4)nc(-c4cncc(F)c4)nc3n21
InChIInChI=1S/C27H21FN8O2/c1-15-14-38-27-33-23-25(34-24(35-26(23)36(15)27)19-8-20(28)13-31-12-19)32-5-4-16-2-3-22(37)21(7-16)18-6-17(9-29)10-30-11-18/h2-3,6-8,10-13,15,37H,4-5,14H2,1H3,(H,32,34,35)/t15-/m1/s1
InChIKeyDMVIUKZUKGHSPH-OAHLLOKOSA-N
XLogP4.27
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-phenylphenol
CID 150615299
2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474531
3-[5-[2-[[8,8-dimethyl-2-(5-methyl-3-pyridinyl)-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]-4-fluorobenzonitrile
CID 162474606
N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474670
4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol
CID 166825629
3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474608
3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile
CID 166825703
4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
CID 166825786
4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
CID 166825587
5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile
CID 123605332
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol
CID 150914371

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile (CID 162474582) is 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile is C[C@@H]1COc2nc3c(NCCc4ccc(O)c(-c5cncc(C#N)c5)c4)nc(-c4cncc(F)c4)nc3n21.
What is the InChIKey of 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile?
The InChIKey is DMVIUKZUKGHSPH-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H21FN8O2/c1-15-14-38-27-33-23-25(34-24(35-26(23)36(15)27)19-8-20(28)13-31-12-19)32-5-4-16-2-3-22(37)21(7-16)18-6-17(9-29)10-30-11-18/h2-3,6-8,10-13,15,37H,4-5,14H2,1H3,(H,32,34,35)/t15-/m1/s1.
What are the key properties of 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile?
5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile has a molecular weight of 508.52 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 162474582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).