CID 89198527

C21H22BN7O — CID 89198527

IUPAC—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCc1ccccn1
InChIInChI=1S/C21H22BN7O/c22-18-14-25-20(28-19(18)24-13-17-6-1-2-9-23-17)26-15-7-5-8-16(12-15)27-21(30)29-10-3-4-11-29/h1-2,5-9,12,14H,3-4,10-11,13H2,(H,27,30)(H2,24,25,26,28)
InChIKeyLHXJGABQROUQAO-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.65
Rot. Bonds6

About CID 89198527

CID 89198527 (PubChem CID 89198527) has the molecular formula C21H22BN7O and a molecular weight of 399.27 g/mol.

Molecular Properties

Compound NameCID 89198527
PubChem CID89198527
Molecular FormulaC21H22BN7O
Molecular Weight399.27 g/mol
Exact Mass399.20
IUPAC Name—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCc1ccccn1
InChIInChI=1S/C21H22BN7O/c22-18-14-25-20(28-19(18)24-13-17-6-1-2-9-23-17)26-15-7-5-8-16(12-15)27-21(30)29-10-3-4-11-29/h1-2,5-9,12,14H,3-4,10-11,13H2,(H,27,30)(H2,24,25,26,28)
InChIKeyLHXJGABQROUQAO-UHFFFAOYSA-N
XLogP2.65
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 89198479
CID 89198479
CID 89198415
CID 89198415
CID 89198389
CID 89198389
3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
CID 89198503
CID 89198503
CID 89198480
CID 89198480
4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide
CID 66841654
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249233
N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 68818603
4-(N-methylanilino)-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidine-5-carboxamide
CID 68794445
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 142900361

Frequently Asked Questions

What is the IUPAC name of CID 89198527?
The IUPAC name of CID 89198527 (CID 89198527) is not available.
What is the SMILES notation for CID 89198527?
The canonical SMILES for CID 89198527 is [B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCc1ccccn1.
What is the InChIKey of CID 89198527?
The InChIKey is LHXJGABQROUQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BN7O/c22-18-14-25-20(28-19(18)24-13-17-6-1-2-9-23-17)26-15-7-5-8-16(12-15)27-21(30)29-10-3-4-11-29/h1-2,5-9,12,14H,3-4,10-11,13H2,(H,27,30)(H2,24,25,26,28).
What are the key properties of CID 89198527?
CID 89198527 has a molecular weight of 399.27 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89198527 is sourced from PubChem (CID 89198527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).