CID 89055741

C27H22BClN6O — CID 89055741

IUPAC—
SMILES[B]c1cnn2c(NCc3cccc(NC(=O)Nc4ccc(C)cc4)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H22BClN6O/c1-17-9-11-19(12-10-17)32-27(36)33-20-6-4-5-18(13-20)15-30-25-14-24(21-7-2-3-8-23(21)29)34-26-22(28)16-31-35(25)26/h2-14,16,30H,15H2,1H3,(H2,32,33,36)
InChIKeyVTRSQJWJNZSVCT-UHFFFAOYSA-N
MW492.78 g/mol
LogP5.41
Rot. Bonds6

About CID 89055741

CID 89055741 (PubChem CID 89055741) has the molecular formula C27H22BClN6O and a molecular weight of 492.78 g/mol.

Molecular Properties

Compound NameCID 89055741
PubChem CID89055741
Molecular FormulaC27H22BClN6O
Molecular Weight492.78 g/mol
Exact Mass492.16
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccc(NC(=O)Nc4ccc(C)cc4)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H22BClN6O/c1-17-9-11-19(12-10-17)32-27(36)33-20-6-4-5-18(13-20)15-30-25-14-24(21-7-2-3-8-23(21)29)34-26-22(28)16-31-35(25)26/h2-14,16,30H,15H2,1H3,(H2,32,33,36)
InChIKeyVTRSQJWJNZSVCT-UHFFFAOYSA-N
XLogP5.41
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.78
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 89055741 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89055981
CID 89055981
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,4-difluorophenyl)urea
CID 21065390
N-[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 71213586
CID 89055752
CID 89055752
CID 89365717
CID 89365717
CID 89055259
CID 89055259
CID 89055508
CID 89055508
CID 89055906
CID 89055906
CID 136620094
CID 136620094
CID 89055264
CID 89055264
CID 89055333
CID 89055333

Frequently Asked Questions

What is the IUPAC name of CID 89055741?
The IUPAC name of CID 89055741 (CID 89055741) is not available.
What is the SMILES notation for CID 89055741?
The canonical SMILES for CID 89055741 is [B]c1cnn2c(NCc3cccc(NC(=O)Nc4ccc(C)cc4)c3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055741?
The InChIKey is VTRSQJWJNZSVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BClN6O/c1-17-9-11-19(12-10-17)32-27(36)33-20-6-4-5-18(13-20)15-30-25-14-24(21-7-2-3-8-23(21)29)34-26-22(28)16-31-35(25)26/h2-14,16,30H,15H2,1H3,(H2,32,33,36).
What are the key properties of CID 89055741?
CID 89055741 has a molecular weight of 492.78 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055741 is sourced from PubChem (CID 89055741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).