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

C21H25FN6O — CID 175650017

IUPAC3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
SMILESCN(c1ccnc(N2CCOCC2)n1)C1CCN(c2c(F)cccc2C#N)CC1
InChIInChI=1S/C21H25FN6O/c1-26(19-5-8-24-21(25-19)28-11-13-29-14-12-28)17-6-9-27(10-7-17)20-16(15-23)3-2-4-18(20)22/h2-5,8,17H,6-7,9-14H2,1H3
InChIKeyXOSDMXHDTWWECX-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.43
Rot. Bonds4

About 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile

3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile (PubChem CID 175650017) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
PubChem CID175650017
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
SMILESCN(c1ccnc(N2CCOCC2)n1)C1CCN(c2c(F)cccc2C#N)CC1
InChIInChI=1S/C21H25FN6O/c1-26(19-5-8-24-21(25-19)28-11-13-29-14-12-28)17-6-9-27(10-7-17)20-16(15-23)3-2-4-18(20)22/h2-5,8,17H,6-7,9-14H2,1H3
InChIKeyXOSDMXHDTWWECX-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

2-fluoro-4-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
CID 172902087
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-methyl-N-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 175648749
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172902400
N-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172892243
N-methyl-N-[1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 175649208
N-[1-(5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172900137
3-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 172903109
N-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172900263
N-[1-[(3,5-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 172901800

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile (CID 175650017) is 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile is CN(c1ccnc(N2CCOCC2)n1)C1CCN(c2c(F)cccc2C#N)CC1.
What is the InChIKey of 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The InChIKey is XOSDMXHDTWWECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-26(19-5-8-24-21(25-19)28-11-13-29-14-12-28)17-6-9-27(10-7-17)20-16(15-23)3-2-4-18(20)22/h2-5,8,17H,6-7,9-14H2,1H3.
What are the key properties of 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
3-fluoro-2-[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 3-fluoro-2-[4-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 175650017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).