CID 89055374

C28H23BClN5O — CID 89055374

IUPAC—
SMILES[B]c1cnn2c(NCCCNC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C28H23BClN5O/c29-23-18-33-35-26(17-25(34-27(23)35)22-9-4-5-10-24(22)30)31-15-6-16-32-28(36)21-13-11-20(12-14-21)19-7-2-1-3-8-19/h1-5,7-14,17-18,31H,6,15-16H2,(H,32,36)
InChIKeyWKMJOUXDUQZCGQ-UHFFFAOYSA-N
MW491.79 g/mol
LogP4.74
Rot. Bonds8

About CID 89055374

CID 89055374 (PubChem CID 89055374) has the molecular formula C28H23BClN5O and a molecular weight of 491.79 g/mol.

Molecular Properties

Compound NameCID 89055374
PubChem CID89055374
Molecular FormulaC28H23BClN5O
Molecular Weight491.79 g/mol
Exact Mass491.17
IUPAC Name—
SMILES[B]c1cnn2c(NCCCNC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C28H23BClN5O/c29-23-18-33-35-26(17-25(34-27(23)35)22-9-4-5-10-24(22)30)31-15-6-16-32-28(36)21-13-11-20(12-14-21)19-7-2-1-3-8-19/h1-5,7-14,17-18,31H,6,15-16H2,(H,32,36)
InChIKeyWKMJOUXDUQZCGQ-UHFFFAOYSA-N
XLogP4.74
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.79
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 89055430
CID 89055430
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CID 89297958
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide
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N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,6-dichlorobenzamide
CID 21068040
N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]thiophene-3-carboxamide
CID 21068144
CID 89297950
CID 89297950
CID 89055813
CID 89055813
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CID 89055333

Frequently Asked Questions

What is the IUPAC name of CID 89055374?
The IUPAC name of CID 89055374 (CID 89055374) is not available.
What is the SMILES notation for CID 89055374?
The canonical SMILES for CID 89055374 is [B]c1cnn2c(NCCCNC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055374?
The InChIKey is WKMJOUXDUQZCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BClN5O/c29-23-18-33-35-26(17-25(34-27(23)35)22-9-4-5-10-24(22)30)31-15-6-16-32-28(36)21-13-11-20(12-14-21)19-7-2-1-3-8-19/h1-5,7-14,17-18,31H,6,15-16H2,(H,32,36).
What are the key properties of CID 89055374?
CID 89055374 has a molecular weight of 491.79 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055374 is sourced from PubChem (CID 89055374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).