2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile

C25H22FN11O2 — CID 91667500

IUPAC2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
SMILESN#Cc1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6cnn(CCO)c6)cn5)CCO4)c3n2)ccc1F
InChIInChI=1S/C25H22FN11O2/c26-21-2-1-16(7-17(21)8-27)22-12-28-23-24(32-22)37(34-33-23)15-20-14-35(4-6-39-20)25-29-9-18(10-30-25)19-11-31-36(13-19)3-5-38/h1-2,7,9-13,20,38H,3-6,14-15H2/t20-/m0/s1
InChIKeyAFJSUNBRBMABPN-FQEVSTJZSA-N
MW527.52 g/mol
LogP1.45
Rot. Bonds7

About 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile

2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (PubChem CID 91667500) has the molecular formula C25H22FN11O2 and a molecular weight of 527.52 g/mol. Its IUPAC name is 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
PubChem CID91667500
Molecular FormulaC25H22FN11O2
Molecular Weight527.52 g/mol
Exact Mass527.19
IUPAC Name2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
SMILESN#Cc1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6cnn(CCO)c6)cn5)CCO4)c3n2)ccc1F
InChIInChI=1S/C25H22FN11O2/c26-21-2-1-16(7-17(21)8-27)22-12-28-23-24(32-22)37(34-33-23)15-20-14-35(4-6-39-20)25-29-9-18(10-30-25)19-11-31-36(13-19)3-5-38/h1-2,7,9-13,20,38H,3-6,14-15H2/t20-/m0/s1
InChIKeyAFJSUNBRBMABPN-FQEVSTJZSA-N
XLogP1.45
TPSA156.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (CID 91667500) is 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is N#Cc1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6cnn(CCO)c6)cn5)CCO4)c3n2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The InChIKey is AFJSUNBRBMABPN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22FN11O2/c26-21-2-1-16(7-17(21)8-27)22-12-28-23-24(32-22)37(34-33-23)15-20-14-35(4-6-39-20)25-29-9-18(10-30-25)19-11-31-36(13-19)3-5-38/h1-2,7,9-13,20,38H,3-6,14-15H2/t20-/m0/s1.
What are the key properties of 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile has a molecular weight of 527.52 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is sourced from PubChem (CID 91667500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).