(2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile

C21H23N5O3 — CID 54650244

IUPAC(2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)CN1CCOCC1
InChIInChI=1S/C21H23N5O3/c22-9-18-21(16-3-1-15(2-4-16)17-10-23-14-24-11-17)19(13-27)26(18)20(28)12-25-5-7-29-8-6-25/h1-4,10-11,14,18-19,21,27H,5-8,12-13H2/t18-,19+,21+/m1/s1
InChIKeyBGDYSSQWKBYNJL-DYXWJJEUSA-N
MW393.45 g/mol
LogP0.65
Rot. Bonds5

About (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile

(2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile (PubChem CID 54650244) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile
PubChem CID54650244
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)CN1CCOCC1
InChIInChI=1S/C21H23N5O3/c22-9-18-21(16-3-1-15(2-4-16)17-10-23-14-24-11-17)19(13-27)26(18)20(28)12-25-5-7-29-8-6-25/h1-4,10-11,14,18-19,21,27H,5-8,12-13H2/t18-,19+,21+/m1/s1
InChIKeyBGDYSSQWKBYNJL-DYXWJJEUSA-N
XLogP0.65
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650413
(2S,3S,4S)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650410
(2S,3R,4R)-3-[2-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)azetidine-2-carbonitrile
CID 71759276
(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 134830257
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
CID 54667926
(2R,3S,4S)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650282
1-[(8R,9R,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
CID 54667924
(2S,3R,4R)-4-(hydroxymethyl)-1-(oxane-4-carbonyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650281
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
CID 54667927
(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650236
(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile
CID 54650237
(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile
CID 54650221

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile (CID 54650244) is (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile is N#C[C@@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)CN1CCOCC1.
What is the InChIKey of (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile?
The InChIKey is BGDYSSQWKBYNJL-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H23N5O3/c22-9-18-21(16-3-1-15(2-4-16)17-10-23-14-24-11-17)19(13-27)26(18)20(28)12-25-5-7-29-8-6-25/h1-4,10-11,14,18-19,21,27H,5-8,12-13H2/t18-,19+,21+/m1/s1.
What are the key properties of (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile?
(2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile has a molecular weight of 393.45 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(hydroxymethyl)-1-(2-morpholin-4-ylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).