CID 89198389

C25H28BN7O3S — CID 89198389

IUPAC—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C25H28BN7O3S/c1-16(34)20-8-9-21(37-20)23(35)28-11-5-10-27-22-19(26)15-29-24(32-22)30-17-6-4-7-18(14-17)31-25(36)33-12-2-3-13-33/h4,6-9,14-15H,2-3,5,10-13H2,1H3,(H,28,35)(H,31,36)(H2,27,29,30,32)
InChIKeyQJLBSWJWEIDZQY-UHFFFAOYSA-N
MW517.42 g/mol
LogP3.14
Rot. Bonds10

About CID 89198389

CID 89198389 (PubChem CID 89198389) has the molecular formula C25H28BN7O3S and a molecular weight of 517.42 g/mol.

Molecular Properties

Compound NameCID 89198389
PubChem CID89198389
Molecular FormulaC25H28BN7O3S
Molecular Weight517.42 g/mol
Exact Mass517.21
IUPAC Name—
SMILES[B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C25H28BN7O3S/c1-16(34)20-8-9-21(37-20)23(35)28-11-5-10-27-22-19(26)15-29-24(32-22)30-17-6-4-7-18(14-17)31-25(36)33-12-2-3-13-33/h4,6-9,14-15H,2-3,5,10-13H2,1H3,(H,28,35)(H,31,36)(H2,27,29,30,32)
InChIKeyQJLBSWJWEIDZQY-UHFFFAOYSA-N
XLogP3.14
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 89198479
CID 89198479
CID 89198415
CID 89198415
CID 89198503
CID 89198503
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 142900361
CID 89198527
CID 89198527
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
CID 89198480
CID 89198480
3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 68818603
N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 91003088
N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081220
N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491853

Frequently Asked Questions

What is the IUPAC name of CID 89198389?
The IUPAC name of CID 89198389 (CID 89198389) is not available.
What is the SMILES notation for CID 89198389?
The canonical SMILES for CID 89198389 is [B]c1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1ccc(C(C)=O)s1.
What is the InChIKey of CID 89198389?
The InChIKey is QJLBSWJWEIDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BN7O3S/c1-16(34)20-8-9-21(37-20)23(35)28-11-5-10-27-22-19(26)15-29-24(32-22)30-17-6-4-7-18(14-17)31-25(36)33-12-2-3-13-33/h4,6-9,14-15H,2-3,5,10-13H2,1H3,(H,28,35)(H,31,36)(H2,27,29,30,32).
What are the key properties of CID 89198389?
CID 89198389 has a molecular weight of 517.42 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89198389 is sourced from PubChem (CID 89198389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).