CID 89055460

C23H21BClN5O2 — CID 89055460

IUPAC—
SMILES[B]c1cnn2c(NCCCN(C)C(=O)/C=C/c3ccco3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H21BClN5O2/c1-29(22(31)10-9-16-6-4-13-32-16)12-5-11-26-21-14-20(17-7-2-3-8-19(17)25)28-23-18(24)15-27-30(21)23/h2-4,6-10,13-15,26H,5,11-12H2,1H3/b10-9+
InChIKeyLIHNLXQVMKIMAJ-MDZDMXLPSA-N
MW445.72 g/mol
LogP3.41
Rot. Bonds8

About CID 89055460

CID 89055460 (PubChem CID 89055460) has the molecular formula C23H21BClN5O2 and a molecular weight of 445.72 g/mol.

Molecular Properties

Compound NameCID 89055460
PubChem CID89055460
Molecular FormulaC23H21BClN5O2
Molecular Weight445.72 g/mol
Exact Mass445.15
IUPAC Name—
SMILES[B]c1cnn2c(NCCCN(C)C(=O)/C=C/c3ccco3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H21BClN5O2/c1-29(22(31)10-9-16-6-4-13-32-16)12-5-11-26-21-14-20(17-7-2-3-8-19(17)25)28-23-18(24)15-27-30(21)23/h2-4,6-10,13-15,26H,5,11-12H2,1H3/b10-9+
InChIKeyLIHNLXQVMKIMAJ-MDZDMXLPSA-N
XLogP3.41
TPSA75.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.72
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 89055645
CID 89055645
tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
CID 21068496
CID 89055654
CID 89055654
CID 88986614
CID 88986614
CID 89055374
CID 89055374
CID 89055268
CID 89055268
CID 89055430
CID 89055430
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 21067912
4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide
CID 21066354
CID 89297958
CID 89297958
CID 136593980
CID 136593980
CID 89055860
CID 89055860

Frequently Asked Questions

What is the IUPAC name of CID 89055460?
The IUPAC name of CID 89055460 (CID 89055460) is not available.
What is the SMILES notation for CID 89055460?
The canonical SMILES for CID 89055460 is [B]c1cnn2c(NCCCN(C)C(=O)/C=C/c3ccco3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055460?
The InChIKey is LIHNLXQVMKIMAJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H21BClN5O2/c1-29(22(31)10-9-16-6-4-13-32-16)12-5-11-26-21-14-20(17-7-2-3-8-19(17)25)28-23-18(24)15-27-30(21)23/h2-4,6-10,13-15,26H,5,11-12H2,1H3/b10-9+.
What are the key properties of CID 89055460?
CID 89055460 has a molecular weight of 445.72 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055460 is sourced from PubChem (CID 89055460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).