5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C28H30FN5O3 — CID 159137789

IUPAC5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(c1ncc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1F)N1CCOCC1
InChIInChI=1S/C28H30FN5O3/c1-19(34-8-12-36-13-9-34)28-24(29)14-20(18-32-28)15-27-31-7-4-25(33-27)21-2-3-26(22(16-21)17-30)37-23-5-10-35-11-6-23/h2-4,7,14,16,18-19,23H,5-6,8-13,15H2,1H3
InChIKeyKHSHIBLUMDHELR-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.09
Rot. Bonds7

About 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159137789) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID159137789
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(c1ncc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1F)N1CCOCC1
InChIInChI=1S/C28H30FN5O3/c1-19(34-8-12-36-13-9-34)28-24(29)14-20(18-32-28)15-27-31-7-4-25(33-27)21-2-3-26(22(16-21)17-30)37-23-5-10-35-11-6-23/h2-4,7,14,16,18-19,23H,5-6,8-13,15H2,1H3
InChIKeyKHSHIBLUMDHELR-UHFFFAOYSA-N
XLogP4.09
TPSA93.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147846784
5-[2-[[5-(3-methoxyazetidin-1-yl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 160584541
5-[2-[[2-(3-methoxycyclopentyl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 162138286
5-[2-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147598583
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158557459
5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159706316
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
5-[2-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 169430508
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 159325749

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159137789) is 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(c1ncc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1F)N1CCOCC1.
What is the InChIKey of 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is KHSHIBLUMDHELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-19(34-8-12-36-13-9-34)28-24(29)14-20(18-32-28)15-27-31-7-4-25(33-27)21-2-3-26(22(16-21)17-30)37-23-5-10-35-11-6-23/h2-4,7,14,16,18-19,23H,5-6,8-13,15H2,1H3.
What are the key properties of 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 503.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159137789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).