2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile

C43H39FN10O4 — CID 67470602

IUPAC2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Nc2ncc(Oc3cccc(N4CCOCC4)c3)cn2)cc1C#N.N#Cc1cc(Nc2ncc(Oc3cccc(N4CCCC4)c3)cn2)ccc1F
InChIInChI=1S/C22H21N5O3.C21H18FN5O/c1-28-21-6-5-17(11-16(21)13-23)26-22-24-14-20(15-25-22)30-19-4-2-3-18(12-19)27-7-9-29-10-8-27;22-20-7-6-16(10-15(20)12-23)26-21-24-13-19(14-25-21)28-18-5-3-4-17(11-18)27-8-1-2-9-27/h2-6,11-12,14-15H,7-10H2,1H3,(H,24,25,26);3-7,10-11,13-14H,1-2,8-9H2,(H,24,25,26)
InChIKeyLPZVFAISXXMJHU-UHFFFAOYSA-N
MW778.85 g/mol
LogP8.35
Rot. Bonds11

About 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile

2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 67470602) has the molecular formula C43H39FN10O4 and a molecular weight of 778.85 g/mol. Its IUPAC name is 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
PubChem CID67470602
Molecular FormulaC43H39FN10O4
Molecular Weight778.85 g/mol
Exact Mass778.31
IUPAC Name2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Nc2ncc(Oc3cccc(N4CCOCC4)c3)cn2)cc1C#N.N#Cc1cc(Nc2ncc(Oc3cccc(N4CCCC4)c3)cn2)ccc1F
InChIInChI=1S/C22H21N5O3.C21H18FN5O/c1-28-21-6-5-17(11-16(21)13-23)26-22-24-14-20(15-25-22)30-19-4-2-3-18(12-19)27-7-9-29-10-8-27;22-20-7-6-16(10-15(20)12-23)26-21-24-13-19(14-25-21)28-18-5-3-4-17(11-18)27-8-1-2-9-27/h2-6,11-12,14-15H,7-10H2,1H3,(H,24,25,26);3-7,10-11,13-14H,1-2,8-9H2,(H,24,25,26)
InChIKeyLPZVFAISXXMJHU-UHFFFAOYSA-N
XLogP8.35
TPSA166.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.85
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile (CID 67470602) is 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile is COc1ccc(Nc2ncc(Oc3cccc(N4CCOCC4)c3)cn2)cc1C#N.N#Cc1cc(Nc2ncc(Oc3cccc(N4CCCC4)c3)cn2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is LPZVFAISXXMJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3.C21H18FN5O/c1-28-21-6-5-17(11-16(21)13-23)26-22-24-14-20(15-25-22)30-19-4-2-3-18(12-19)27-7-9-29-10-8-27;22-20-7-6-16(10-15(20)12-23)26-21-24-13-19(14-25-21)28-18-5-3-4-17(11-18)27-8-1-2-9-27/h2-6,11-12,14-15H,7-10H2,1H3,(H,24,25,26);3-7,10-11,13-14H,1-2,8-9H2,(H,24,25,26).
What are the key properties of 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile?
2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 778.85 g/mol, XLogP of 8.35, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[5-(3-pyrrolidin-1-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile;2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 67470602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).