2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile

C21H25FN6O — CID 172902087

IUPAC2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
SMILESCN(c1ccnc(N2CCOCC2)n1)C1CCN(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C21H25FN6O/c1-26(20-4-7-24-21(25-20)28-10-12-29-13-11-28)17-5-8-27(9-6-17)18-3-2-16(15-23)19(22)14-18/h2-4,7,14,17H,5-6,8-13H2,1H3
InChIKeyLFMXDCPPBZHECU-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.43
Rot. Bonds4

About 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile

2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile (PubChem CID 172902087) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
PubChem CID172902087
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
SMILESCN(c1ccnc(N2CCOCC2)n1)C1CCN(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C21H25FN6O/c1-26(20-4-7-24-21(25-20)28-10-12-29-13-11-28)17-5-8-27(9-6-17)18-3-2-16(15-23)19(22)14-18/h2-4,7,14,17H,5-6,8-13H2,1H3
InChIKeyLFMXDCPPBZHECU-UHFFFAOYSA-N
XLogP2.43
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 175650017
2-[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903029
2-fluoro-6-[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903126
5-chloro-6-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
CID 172902390
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172902400
N-methyl-N-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 175648749
N-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172892243
2-fluoro-4-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 171690574
N-[1-(5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172900137
N-[1-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172901800
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172901801
N-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172900263

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile (CID 172902087) is 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile is CN(c1ccnc(N2CCOCC2)n1)C1CCN(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The InChIKey is LFMXDCPPBZHECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-26(20-4-7-24-21(25-20)28-10-12-29-13-11-28)17-5-8-27(9-6-17)18-3-2-16(15-23)19(22)14-18/h2-4,7,14,17H,5-6,8-13H2,1H3.
What are the key properties of 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile has a molecular weight of 396.47 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 172902087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).