CID 89198479

C22H30BN7O — CID 89198479

IUPAC—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCN1CCCC1
InChIInChI=1S/C22H30BN7O/c23-19-16-25-21(28-20(19)24-9-6-12-29-10-1-2-11-29)26-17-7-5-8-18(15-17)27-22(31)30-13-3-4-14-30/h5,7-8,15-16H,1-4,6,9-14H2,(H,27,31)(H2,24,25,26,28)
InChIKeyLWLYYKUWFBEDDD-UHFFFAOYSA-N
MW419.34 g/mol
LogP2.54
Rot. Bonds8

About CID 89198479

CID 89198479 (PubChem CID 89198479) has the molecular formula C22H30BN7O and a molecular weight of 419.34 g/mol.

Molecular Properties

Compound NameCID 89198479
PubChem CID89198479
Molecular FormulaC22H30BN7O
Molecular Weight419.34 g/mol
Exact Mass419.26
IUPAC Name—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCN1CCCC1
InChIInChI=1S/C22H30BN7O/c23-19-16-25-21(28-20(19)24-9-6-12-29-10-1-2-11-29)26-17-7-5-8-18(15-17)27-22(31)30-13-3-4-14-30/h5,7-8,15-16H,1-4,6,9-14H2,(H,27,31)(H2,24,25,26,28)
InChIKeyLWLYYKUWFBEDDD-UHFFFAOYSA-N
XLogP2.54
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 89198479 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 89198415
CID 89198415
CID 89198389
CID 89198389
CID 89198527
CID 89198527
CID 89198503
CID 89198503
CID 89198480
CID 89198480
3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 68818603
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 142900361
N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 91003088
5-hydroxy-2-(3-methoxyanilino)-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-4-carboxamide
CID 143493345
[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68622905

Frequently Asked Questions

What is the IUPAC name of CID 89198479?
The IUPAC name of CID 89198479 (CID 89198479) is not available.
What is the SMILES notation for CID 89198479?
The canonical SMILES for CID 89198479 is [B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCN1CCCC1.
What is the InChIKey of CID 89198479?
The InChIKey is LWLYYKUWFBEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN7O/c23-19-16-25-21(28-20(19)24-9-6-12-29-10-1-2-11-29)26-17-7-5-8-18(15-17)27-22(31)30-13-3-4-14-30/h5,7-8,15-16H,1-4,6,9-14H2,(H,27,31)(H2,24,25,26,28).
What are the key properties of CID 89198479?
CID 89198479 has a molecular weight of 419.34 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89198479 is sourced from PubChem (CID 89198479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).