5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C29H33FN4O3 — CID 147846784

IUPAC5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCCN(CC)CCOc1cc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1F
InChIInChI=1S/C29H33FN4O3/c1-3-34(4-2)13-16-36-28-17-21(5-7-25(28)30)18-29-32-12-9-26(33-29)22-6-8-27(23(19-22)20-31)37-24-10-14-35-15-11-24/h5-9,12,17,19,24H,3-4,10-11,13-16,18H2,1-2H3
InChIKeyHUAWFAIHJFQEEJ-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.02
Rot. Bonds11

About 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 147846784) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID147846784
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
IUPAC Name5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCCN(CC)CCOc1cc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1F
InChIInChI=1S/C29H33FN4O3/c1-3-34(4-2)13-16-36-28-17-21(5-7-25(28)30)18-29-32-12-9-26(33-29)22-6-8-27(23(19-22)20-31)37-24-10-14-35-15-11-24/h5-9,12,17,19,24H,3-4,10-11,13-16,18H2,1-2H3
InChIKeyHUAWFAIHJFQEEJ-UHFFFAOYSA-N
XLogP5.02
TPSA80.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158557459
5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159137789
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
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 160887173
5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159706316
5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate
CID 148807989
5-[2-[[5-(3-methoxyazetidin-1-yl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 160584541
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 159325749
5-[2-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 169430508
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 147846784) is 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CCN(CC)CCOc1cc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1F.
What is the InChIKey of 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is HUAWFAIHJFQEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-3-34(4-2)13-16-36-28-17-21(5-7-25(28)30)18-29-32-12-9-26(33-29)22-6-8-27(23(19-22)20-31)37-24-10-14-35-15-11-24/h5-9,12,17,19,24H,3-4,10-11,13-16,18H2,1-2H3.
What are the key properties of 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 504.61 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 147846784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).