CID 89055268

C21H19BClN5OS — CID 89055268

IUPAC—
SMILES[B]c1cnn2c(NCCCCNC(=O)c3cccs3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C21H19BClN5OS/c22-15-13-26-28-19(12-17(27-20(15)28)14-6-1-2-7-16(14)23)24-9-3-4-10-25-21(29)18-8-5-11-30-18/h1-2,5-8,11-13,24H,3-4,9-10H2,(H,25,29)
InChIKeyCOFMQTWIZJBJGN-UHFFFAOYSA-N
MW435.75 g/mol
LogP3.53
Rot. Bonds8

About CID 89055268

CID 89055268 (PubChem CID 89055268) has the molecular formula C21H19BClN5OS and a molecular weight of 435.75 g/mol.

Molecular Properties

Compound NameCID 89055268
PubChem CID89055268
Molecular FormulaC21H19BClN5OS
Molecular Weight435.75 g/mol
Exact Mass435.11
IUPAC Name—
SMILES[B]c1cnn2c(NCCCCNC(=O)c3cccs3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C21H19BClN5OS/c22-15-13-26-28-19(12-17(27-20(15)28)14-6-1-2-7-16(14)23)24-9-3-4-10-25-21(29)18-8-5-11-30-18/h1-2,5-8,11-13,24H,3-4,9-10H2,(H,25,29)
InChIKeyCOFMQTWIZJBJGN-UHFFFAOYSA-N
XLogP3.53
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.75
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 89055374
CID 89055374
CID 88986614
CID 88986614
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 89055654
CID 89055654
CID 89055813
CID 89055813
CID 89297958
CID 89297958
CID 89055853
CID 89055853
CID 89297950
CID 89297950
CID 89055460
CID 89055460
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-propan-2-ylurea
CID 21065823
CID 89055264
CID 89055264

Frequently Asked Questions

What is the IUPAC name of CID 89055268?
The IUPAC name of CID 89055268 (CID 89055268) is not available.
What is the SMILES notation for CID 89055268?
The canonical SMILES for CID 89055268 is [B]c1cnn2c(NCCCCNC(=O)c3cccs3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055268?
The InChIKey is COFMQTWIZJBJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BClN5OS/c22-15-13-26-28-19(12-17(27-20(15)28)14-6-1-2-7-16(14)23)24-9-3-4-10-25-21(29)18-8-5-11-30-18/h1-2,5-8,11-13,24H,3-4,9-10H2,(H,25,29).
What are the key properties of CID 89055268?
CID 89055268 has a molecular weight of 435.75 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055268 is sourced from PubChem (CID 89055268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).