5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile

C25H24N4O3 — CID 161067864

IUPAC5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2ccnc(Cc3cccc(CC(=O)N4CCC(O)C4)c3)n2)cc1C#N
InChIInChI=1S/C25H24N4O3/c1-32-23-6-5-19(14-20(23)15-26)22-7-9-27-24(28-22)12-17-3-2-4-18(11-17)13-25(31)29-10-8-21(30)16-29/h2-7,9,11,14,21,30H,8,10,12-13,16H2,1H3
InChIKeyUEGOHBVZFPYOCI-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.75
Rot. Bonds6

About 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile

5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile (PubChem CID 161067864) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
PubChem CID161067864
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
SMILESCOc1ccc(-c2ccnc(Cc3cccc(CC(=O)N4CCC(O)C4)c3)n2)cc1C#N
InChIInChI=1S/C25H24N4O3/c1-32-23-6-5-19(14-20(23)15-26)22-7-9-27-24(28-22)12-17-3-2-4-18(11-17)13-25(31)29-10-8-21(30)16-29/h2-7,9,11,14,21,30H,8,10,12-13,16H2,1H3
InChIKeyUEGOHBVZFPYOCI-UHFFFAOYSA-N
XLogP2.75
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[[3-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159864422
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157218584
2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 153135904
2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide
CID 158363317
2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 159934983
5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 148647912
5-[2-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147598583
1-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(2-hydroxyethyl)methanesulfinamide;hydrate
CID 159346752
2-methoxy-5-[2-[(5-methoxy-2-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146694832
2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157452609
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile?
The IUPAC name of 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile (CID 161067864) is 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile is COc1ccc(-c2ccnc(Cc3cccc(CC(=O)N4CCC(O)C4)c3)n2)cc1C#N.
What is the InChIKey of 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile?
The InChIKey is UEGOHBVZFPYOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-32-23-6-5-19(14-20(23)15-26)22-7-9-27-24(28-22)12-17-3-2-4-18(11-17)13-25(31)29-10-8-21(30)16-29/h2-7,9,11,14,21,30H,8,10,12-13,16H2,1H3.
What are the key properties of 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile?
5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile has a molecular weight of 428.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 161067864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).