2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile

C28H30N6O4 — CID 67114792

IUPAC2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
SMILESCOC1CN(Cc2ccc(Nc3nccc(-c4ccc(OC5CCN(C(=O)CO)C5)c(C#N)c4)n3)cc2)C1
InChIInChI=1S/C28H30N6O4/c1-37-24-15-33(16-24)14-19-2-5-22(6-3-19)31-28-30-10-8-25(32-28)20-4-7-26(21(12-20)13-29)38-23-9-11-34(17-23)27(36)18-35/h2-8,10,12,23-24,35H,9,11,14-18H2,1H3,(H,30,31,32)
InChIKeyCDQMMZLXCHBDIJ-UHFFFAOYSA-N
MW514.59 g/mol
LogP2.56
Rot. Bonds9

About 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 67114792) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
PubChem CID67114792
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
SMILESCOC1CN(Cc2ccc(Nc3nccc(-c4ccc(OC5CCN(C(=O)CO)C5)c(C#N)c4)n3)cc2)C1
InChIInChI=1S/C28H30N6O4/c1-37-24-15-33(16-24)14-19-2-5-22(6-3-19)31-28-30-10-8-25(32-28)20-4-7-26(21(12-20)13-29)38-23-9-11-34(17-23)27(36)18-35/h2-8,10,12,23-24,35H,9,11,14-18H2,1H3,(H,30,31,32)
InChIKeyCDQMMZLXCHBDIJ-UHFFFAOYSA-N
XLogP2.56
TPSA123.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 67115684
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-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
tert-butyl (3R)-3-[2-cyano-4-[2-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 70912815
4-[[4-[3-cyano-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxyphenyl]pyrimidin-2-yl]amino]benzoic acid
CID 77283069
2-[1-(3-hydroxypropanoyl)azetidin-3-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 51357283
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 118978892
1-[(3R)-3-[2-amino-4-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]phenoxy]pyrrolidin-1-yl]-2-hydroxyethanone
CID 89095337
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-methyl-1-oxidopyridin-1-ium-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 140654758
tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 67114689
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (CID 67114792) is 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is COC1CN(Cc2ccc(Nc3nccc(-c4ccc(OC5CCN(C(=O)CO)C5)c(C#N)c4)n3)cc2)C1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is CDQMMZLXCHBDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-37-24-15-33(16-24)14-19-2-5-22(6-3-19)31-28-30-10-8-25(32-28)20-4-7-26(21(12-20)13-29)38-23-9-11-34(17-23)27(36)18-35/h2-8,10,12,23-24,35H,9,11,14-18H2,1H3,(H,30,31,32).
What are the key properties of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 514.59 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 67114792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).