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

C27H28N6O4 — CID 67115684

IUPAC2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(CN4CC(O)C4)cc3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1
InChIInChI=1S/C27H28N6O4/c28-12-20-11-19(3-6-25(20)37-23-8-10-33(16-23)26(36)17-34)24-7-9-29-27(31-24)30-21-4-1-18(2-5-21)13-32-14-22(35)15-32/h1-7,9,11,22-23,34-35H,8,10,13-17H2,(H,29,30,31)/t23-/m1/s1
InChIKeyAXJXKOFVMXPBRU-HSZRJFAPSA-N
MW500.56 g/mol
LogP1.91
Rot. Bonds8

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

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 67115684) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
PubChem CID67115684
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(CN4CC(O)C4)cc3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1
InChIInChI=1S/C27H28N6O4/c28-12-20-11-19(3-6-25(20)37-23-8-10-33(16-23)26(36)17-34)24-7-9-29-27(31-24)30-21-4-1-18(2-5-21)13-32-14-22(35)15-32/h1-7,9,11,22-23,34-35H,8,10,13-17H2,(H,29,30,31)/t23-/m1/s1
InChIKeyAXJXKOFVMXPBRU-HSZRJFAPSA-N
XLogP1.91
TPSA134.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-methoxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114792
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
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-(3-hydroxypropanoyl)azetidin-3-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 51357283
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
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-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 118978892
N-[2-[3-cyano-4-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
CID 129256471
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[(2-methoxy-4-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 158935138
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
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-(pyridin-2-ylamino)pyrimidin-4-yl]benzonitrile
CID 138561265

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile (CID 67115684) is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(CN4CC(O)C4)cc3)n2)ccc1O[C@@H]1CCN(C(=O)CO)C1.
What is the InChIKey of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is AXJXKOFVMXPBRU-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N6O4/c28-12-20-11-19(3-6-25(20)37-23-8-10-33(16-23)26(36)17-34)24-7-9-29-27(31-24)30-21-4-1-18(2-5-21)13-32-14-22(35)15-32/h1-7,9,11,22-23,34-35H,8,10,13-17H2,(H,29,30,31)/t23-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile?
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 500.56 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 67115684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).