CID 89055259

C27H20BCl2N5O — CID 89055259

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)c4ccc(Cl)cc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H20BCl2N5O/c28-22-16-33-35-25(13-24(34-26(22)35)21-3-1-2-4-23(21)30)31-14-17-5-7-18(8-6-17)15-32-27(36)19-9-11-20(29)12-10-19/h1-13,16,31H,14-15H2,(H,32,36)
InChIKeyYRHWCRRTWFFTJB-UHFFFAOYSA-N
MW512.21 g/mol
LogP5.04
Rot. Bonds7

About CID 89055259

CID 89055259 (PubChem CID 89055259) has the molecular formula C27H20BCl2N5O and a molecular weight of 512.21 g/mol.

Molecular Properties

Compound NameCID 89055259
PubChem CID89055259
Molecular FormulaC27H20BCl2N5O
Molecular Weight512.21 g/mol
Exact Mass511.11
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)c4ccc(Cl)cc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H20BCl2N5O/c28-22-16-33-35-25(13-24(34-26(22)35)21-3-1-2-4-23(21)30)31-14-17-5-7-18(8-6-17)15-32-27(36)19-9-11-20(29)12-10-19/h1-13,16,31H,14-15H2,(H,32,36)
InChIKeyYRHWCRRTWFFTJB-UHFFFAOYSA-N
XLogP5.04
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.21
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 89055264
CID 89055264
CID 89055333
CID 89055333
CID 89055374
CID 89055374
CID 89055752
CID 89055752
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide
CID 21068313
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
CID 89055741
CID 89055741
CID 89055981
CID 89055981
N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]benzamide
CID 71205302
2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide
CID 70877169
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
CID 89055268
CID 89055268

Frequently Asked Questions

What is the IUPAC name of CID 89055259?
The IUPAC name of CID 89055259 (CID 89055259) is not available.
What is the SMILES notation for CID 89055259?
The canonical SMILES for CID 89055259 is [B]c1cnn2c(NCc3ccc(CNC(=O)c4ccc(Cl)cc4)cc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055259?
The InChIKey is YRHWCRRTWFFTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BCl2N5O/c28-22-16-33-35-25(13-24(34-26(22)35)21-3-1-2-4-23(21)30)31-14-17-5-7-18(8-6-17)15-32-27(36)19-9-11-20(29)12-10-19/h1-13,16,31H,14-15H2,(H,32,36).
What are the key properties of CID 89055259?
CID 89055259 has a molecular weight of 512.21 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055259 is sourced from PubChem (CID 89055259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).