2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile

C22H20FN5O2 — CID 54760674

IUPAC2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccc(F)c(C#N)c2)ncc1Oc1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H20FN5O2/c1-15-21(30-19-4-2-3-18(12-19)28-7-9-29-10-8-28)14-25-22(26-15)27-17-5-6-20(23)16(11-17)13-24/h2-6,11-12,14H,7-10H2,1H3,(H,25,26,27)
InChIKeyIQXAYOMGIGRLFO-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.17
Rot. Bonds5

About 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile

2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 54760674) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
PubChem CID54760674
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccc(F)c(C#N)c2)ncc1Oc1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H20FN5O2/c1-15-21(30-19-4-2-3-18(12-19)28-7-9-29-10-8-28)14-25-22(26-15)27-17-5-6-20(23)16(11-17)13-24/h2-6,11-12,14H,7-10H2,1H3,(H,25,26,27)
InChIKeyIQXAYOMGIGRLFO-UHFFFAOYSA-N
XLogP4.17
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile (CID 54760674) is 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile is Cc1nc(Nc2ccc(F)c(C#N)c2)ncc1Oc1cccc(N2CCOCC2)c1.
What is the InChIKey of 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is IQXAYOMGIGRLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-15-21(30-19-4-2-3-18(12-19)28-7-9-29-10-8-28)14-25-22(26-15)27-17-5-6-20(23)16(11-17)13-24/h2-6,11-12,14H,7-10H2,1H3,(H,25,26,27).
What are the key properties of 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 405.43 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 54760674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).