3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol

C26H26FN5O3 — CID 123741122

IUPAC3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol
SMILESCCC1=C(Cc2ccccc2F)C(c2ccon2)=CN(c2ncc3ccn(CC(O)CO)c3n2)C1
InChIInChI=1S/C26H26FN5O3/c1-2-17-13-32(26-28-12-19-7-9-31(25(19)29-26)14-20(34)16-33)15-22(24-8-10-35-30-24)21(17)11-18-5-3-4-6-23(18)27/h3-10,12,15,20,33-34H,2,11,13-14,16H2,1H3
InChIKeyROJAVKMSNCAWKC-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.72
Rot. Bonds8

About 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol

3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol (PubChem CID 123741122) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol
PubChem CID123741122
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol
SMILESCCC1=C(Cc2ccccc2F)C(c2ccon2)=CN(c2ncc3ccn(CC(O)CO)c3n2)C1
InChIInChI=1S/C26H26FN5O3/c1-2-17-13-32(26-28-12-19-7-9-31(25(19)29-26)14-20(34)16-33)15-22(24-8-10-35-30-24)21(17)11-18-5-3-4-6-23(18)27/h3-10,12,15,20,33-34H,2,11,13-14,16H2,1H3
InChIKeyROJAVKMSNCAWKC-UHFFFAOYSA-N
XLogP3.72
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol with MolForge

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Related Compounds

2-{Ethyl[3-(4-fluorophenyl)isoxazolo[5,4-d]pyrimidin-4-yl]amino}ethanol
CID 20924775
2-[1-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225937
1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 86267726
1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-3-ol
CID 86267930
[1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-2-yl]methanol
CID 90445939
1-[4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-pyrimidin-2-yl]-ethanol
CID 11823548
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-N-hydroxyheptanamide
CID 168275989
3-[3-[5-Fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 86267931
(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 86269575
[(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol
CID 86269782
(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol
CID 86269783
(2R)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol
CID 86269784

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol?
The IUPAC name of 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol (CID 123741122) is 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol.
What is the SMILES notation for 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol?
The canonical SMILES for 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol is CCC1=C(Cc2ccccc2F)C(c2ccon2)=CN(c2ncc3ccn(CC(O)CO)c3n2)C1.
What is the InChIKey of 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol?
The InChIKey is ROJAVKMSNCAWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-2-17-13-32(26-28-12-19-7-9-31(25(19)29-26)14-20(34)16-33)15-22(24-8-10-35-30-24)21(17)11-18-5-3-4-6-23(18)27/h3-10,12,15,20,33-34H,2,11,13-14,16H2,1H3.
What are the key properties of 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol?
3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol has a molecular weight of 475.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-ethyl-4-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-2H-pyridin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,2-diol is sourced from PubChem (CID 123741122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).