CID 87305811

C35H28AsClN5O3 — CID 87305811

IUPAC—
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc([As]c3cccc(OCC4CCCO4)c3)n2)c1)c1ccccc1Cl
InChIInChI=1S/C35H28AsClN5O3/c37-29-14-2-1-13-28(29)34(43)39-25-10-5-8-23(20-25)32-33(42-18-4-3-15-31(42)41-32)30-16-17-38-35(40-30)36-24-9-6-11-26(21-24)45-22-27-12-7-19-44-27/h1-6,8-11,13-18,20-21,27H,7,12,19,22H2,(H,39,43)
InChIKeyXILXDKQYQQPSBW-UHFFFAOYSA-N
MW677.02 g/mol
LogP5.58
Rot. Bonds9

About CID 87305811

CID 87305811 (PubChem CID 87305811) has the molecular formula C35H28AsClN5O3 and a molecular weight of 677.02 g/mol.

Molecular Properties

Compound NameCID 87305811
PubChem CID87305811
Molecular FormulaC35H28AsClN5O3
Molecular Weight677.02 g/mol
Exact Mass676.11
IUPAC Name—
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc([As]c3cccc(OCC4CCCO4)c3)n2)c1)c1ccccc1Cl
InChIInChI=1S/C35H28AsClN5O3/c37-29-14-2-1-13-28(29)34(43)39-25-10-5-8-23(20-25)32-33(42-18-4-3-15-31(42)41-32)30-16-17-38-35(40-30)36-24-9-6-11-26(21-24)45-22-27-12-7-19-44-27/h1-6,8-11,13-18,20-21,27H,7,12,19,22H2,(H,39,43)
InChIKeyXILXDKQYQQPSBW-UHFFFAOYSA-N
XLogP5.58
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.02
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 87305811 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

2-chloro-N-[3-[3-[2-[4-(1-propan-2-ylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67161609
2-chloro-N-[3-[3-[2-(3-piperidin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67161651
2-chloro-N-[3-[3-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67162373
2-bromo-N-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41444704
2-fluoro-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141893
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-propoxybenzamide
CID 17141891
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-(2-phenylethoxy)benzamide
CID 17141950
3-amino-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrazine-2-carboxamide
CID 30831505
3-(3-fluorophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 46472508
N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38477709
2,6-difluoro-N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67162560

Frequently Asked Questions

What is the IUPAC name of CID 87305811?
The IUPAC name of CID 87305811 (CID 87305811) is not available.
What is the SMILES notation for CID 87305811?
The canonical SMILES for CID 87305811 is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc([As]c3cccc(OCC4CCCO4)c3)n2)c1)c1ccccc1Cl.
What is the InChIKey of CID 87305811?
The InChIKey is XILXDKQYQQPSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28AsClN5O3/c37-29-14-2-1-13-28(29)34(43)39-25-10-5-8-23(20-25)32-33(42-18-4-3-15-31(42)41-32)30-16-17-38-35(40-30)36-24-9-6-11-26(21-24)45-22-27-12-7-19-44-27/h1-6,8-11,13-18,20-21,27H,7,12,19,22H2,(H,39,43).
What are the key properties of CID 87305811?
CID 87305811 has a molecular weight of 677.02 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87305811 is sourced from PubChem (CID 87305811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).