CID 87638303

C28H27AsN5O4 — CID 87638303

IUPAC—
SMILESCN(C#N)C(=O)c1ccc(-c2ccnc([As]c3ccc(N4CCOCC4)c(C(=O)OC4CCC4)c3)n2)cc1
InChIInChI=1S/C28H27AsN5O4/c1-33(18-30)26(35)20-7-5-19(6-8-20)24-11-12-31-28(32-24)29-21-9-10-25(34-13-15-37-16-14-34)23(17-21)27(36)38-22-3-2-4-22/h5-12,17,22H,2-4,13-16H2,1H3
InChIKeyVSLNEURZNGVIRN-UHFFFAOYSA-N
MW572.48 g/mol
LogP1.90
Rot. Bonds7

About CID 87638303

CID 87638303 (PubChem CID 87638303) has the molecular formula C28H27AsN5O4 and a molecular weight of 572.48 g/mol.

Molecular Properties

Compound NameCID 87638303
PubChem CID87638303
Molecular FormulaC28H27AsN5O4
Molecular Weight572.48 g/mol
Exact Mass572.13
IUPAC Name—
SMILESCN(C#N)C(=O)c1ccc(-c2ccnc([As]c3ccc(N4CCOCC4)c(C(=O)OC4CCC4)c3)n2)cc1
InChIInChI=1S/C28H27AsN5O4/c1-33(18-30)26(35)20-7-5-19(6-8-20)24-11-12-31-28(32-24)29-21-9-10-25(34-13-15-37-16-14-34)23(17-21)27(36)38-22-3-2-4-22/h5-12,17,22H,2-4,13-16H2,1H3
InChIKeyVSLNEURZNGVIRN-UHFFFAOYSA-N
XLogP1.90
TPSA108.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.48
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 87638303 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

cyclobutyl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87601400
oxan-4-yl 5-[[4-[4-[cyano(methyl)carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 25215249
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylbenzamide
CID 42613285
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
tert-butyl 2-morpholin-4-ylpyridine-4-carboxylate
CID 2762943
4-(2-aminopyrimidin-4-yl)-N-(cyanomethyl)benzamide;S-(fluoromethyl) 2-morpholin-4-ylbenzenecarbothioate
CID 143771170
5-[[4-[4-[cyanomethyl(2-oxopropanoyl)amino]phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylbenzamide
CID 145473426
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 70873736
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959065
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489

Frequently Asked Questions

What is the IUPAC name of CID 87638303?
The IUPAC name of CID 87638303 (CID 87638303) is not available.
What is the SMILES notation for CID 87638303?
The canonical SMILES for CID 87638303 is CN(C#N)C(=O)c1ccc(-c2ccnc([As]c3ccc(N4CCOCC4)c(C(=O)OC4CCC4)c3)n2)cc1.
What is the InChIKey of CID 87638303?
The InChIKey is VSLNEURZNGVIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27AsN5O4/c1-33(18-30)26(35)20-7-5-19(6-8-20)24-11-12-31-28(32-24)29-21-9-10-25(34-13-15-37-16-14-34)23(17-21)27(36)38-22-3-2-4-22/h5-12,17,22H,2-4,13-16H2,1H3.
What are the key properties of CID 87638303?
CID 87638303 has a molecular weight of 572.48 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87638303 is sourced from PubChem (CID 87638303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).