CID 89055292

C26H25BClN5O — CID 89055292

IUPAC—
SMILES[B]c1cnn2c(NC3CCN(C(=O)CCc4ccccc4)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C26H25BClN5O/c27-21-17-29-33-24(16-23(31-26(21)33)20-8-4-5-9-22(20)28)30-19-12-14-32(15-13-19)25(34)11-10-18-6-2-1-3-7-18/h1-9,16-17,19,30H,10-15H2
InChIKeyJQXYSECWNGNJBS-UHFFFAOYSA-N
MW469.79 g/mol
LogP3.88
Rot. Bonds6

About CID 89055292

CID 89055292 (PubChem CID 89055292) has the molecular formula C26H25BClN5O and a molecular weight of 469.79 g/mol.

Molecular Properties

Compound NameCID 89055292
PubChem CID89055292
Molecular FormulaC26H25BClN5O
Molecular Weight469.79 g/mol
Exact Mass469.18
IUPAC Name—
SMILES[B]c1cnn2c(NC3CCN(C(=O)CCc4ccccc4)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C26H25BClN5O/c27-21-17-29-33-24(16-23(31-26(21)33)20-8-4-5-9-22(20)28)30-19-12-14-32(15-13-19)25(34)11-10-18-6-2-1-3-7-18/h1-9,16-17,19,30H,10-15H2
InChIKeyJQXYSECWNGNJBS-UHFFFAOYSA-N
XLogP3.88
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 89056065
CID 89056065
CID 88986692
CID 88986692
methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate
CID 21067367
CID 89297965
CID 89297965
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 21065443
CID 89055931
CID 89055931
CID 89056151
CID 89056151
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(2,3-dihydrofuran-2-yl)methanone
CID 71222106
1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone
CID 21067253
3-bromo-5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205395
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 21066230
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone
CID 90045967

Frequently Asked Questions

What is the IUPAC name of CID 89055292?
The IUPAC name of CID 89055292 (CID 89055292) is not available.
What is the SMILES notation for CID 89055292?
The canonical SMILES for CID 89055292 is [B]c1cnn2c(NC3CCN(C(=O)CCc4ccccc4)CC3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055292?
The InChIKey is JQXYSECWNGNJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BClN5O/c27-21-17-29-33-24(16-23(31-26(21)33)20-8-4-5-9-22(20)28)30-19-12-14-32(15-13-19)25(34)11-10-18-6-2-1-3-7-18/h1-9,16-17,19,30H,10-15H2.
What are the key properties of CID 89055292?
CID 89055292 has a molecular weight of 469.79 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055292 is sourced from PubChem (CID 89055292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).