CID 89198507

C16H18BN7O2S — CID 89198507

IUPAC—
SMILES[B]c1cnc(Nc2cccc(NS(C)(=O)=O)c2)nc1NCCc1cnc[nH]1
InChIInChI=1S/C16H18BN7O2S/c1-27(25,26)24-12-4-2-3-11(7-12)22-16-20-9-14(17)15(23-16)19-6-5-13-8-18-10-21-13/h2-4,7-10,24H,5-6H2,1H3,(H,18,21)(H2,19,20,22,23)
InChIKeyAVKGPSOEOHWEBX-UHFFFAOYSA-N
MW383.25 g/mol
LogP0.76
Rot. Bonds8

About CID 89198507

CID 89198507 (PubChem CID 89198507) has the molecular formula C16H18BN7O2S and a molecular weight of 383.25 g/mol.

Molecular Properties

Compound NameCID 89198507
PubChem CID89198507
Molecular FormulaC16H18BN7O2S
Molecular Weight383.25 g/mol
Exact Mass383.13
IUPAC Name—
SMILES[B]c1cnc(Nc2cccc(NS(C)(=O)=O)c2)nc1NCCc1cnc[nH]1
InChIInChI=1S/C16H18BN7O2S/c1-27(25,26)24-12-4-2-3-11(7-12)22-16-20-9-14(17)15(23-16)19-6-5-13-8-18-10-21-13/h2-4,7-10,24H,5-6H2,1H3,(H,18,21)(H2,19,20,22,23)
InChIKeyAVKGPSOEOHWEBX-UHFFFAOYSA-N
XLogP0.76
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 89198507 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

CID 89198453
CID 89198453
N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
5-ethyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-phenylpyrimidine-2,4-diamine
CID 141089686
CID 89198417
CID 89198417
1-[3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]phenyl]-3-(2-piperidin-1-ylethyl)urea
CID 142900468
N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239763
[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol
CID 142900396
N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240739
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216
N-[4-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761582
CID 89198479
CID 89198479
CID 163850248
CID 163850248

Frequently Asked Questions

What is the IUPAC name of CID 89198507?
The IUPAC name of CID 89198507 (CID 89198507) is not available.
What is the SMILES notation for CID 89198507?
The canonical SMILES for CID 89198507 is [B]c1cnc(Nc2cccc(NS(C)(=O)=O)c2)nc1NCCc1cnc[nH]1.
What is the InChIKey of CID 89198507?
The InChIKey is AVKGPSOEOHWEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BN7O2S/c1-27(25,26)24-12-4-2-3-11(7-12)22-16-20-9-14(17)15(23-16)19-6-5-13-8-18-10-21-13/h2-4,7-10,24H,5-6H2,1H3,(H,18,21)(H2,19,20,22,23).
What are the key properties of CID 89198507?
CID 89198507 has a molecular weight of 383.25 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89198507 is sourced from PubChem (CID 89198507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).