CID 89055264

C29H22BClN6O — CID 89055264

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)c4cc5ccccc5[nH]4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C29H22BClN6O/c30-22-17-34-37-27(14-25(36-28(22)37)21-6-2-3-7-23(21)31)32-15-18-9-11-19(12-10-18)16-33-29(38)26-13-20-5-1-4-8-24(20)35-26/h1-14,17,32,35H,15-16H2,(H,33,38)
InChIKeyHVSGWKZMJRGWMT-UHFFFAOYSA-N
MW516.80 g/mol
LogP4.87
Rot. Bonds7

About CID 89055264

CID 89055264 (PubChem CID 89055264) has the molecular formula C29H22BClN6O and a molecular weight of 516.80 g/mol.

Molecular Properties

Compound NameCID 89055264
PubChem CID89055264
Molecular FormulaC29H22BClN6O
Molecular Weight516.80 g/mol
Exact Mass516.16
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)c4cc5ccccc5[nH]4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C29H22BClN6O/c30-22-17-34-37-27(14-25(36-28(22)37)21-6-2-3-7-23(21)31)32-15-18-9-11-19(12-10-18)16-33-29(38)26-13-20-5-1-4-8-24(20)35-26/h1-14,17,32,35H,15-16H2,(H,33,38)
InChIKeyHVSGWKZMJRGWMT-UHFFFAOYSA-N
XLogP4.87
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.80
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 89055259
CID 89055259
CID 89055333
CID 89055333
CID 89055752
CID 89055752
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]acetamide
CID 21068332
CID 89055981
CID 89055981
CID 89055741
CID 89055741
CID 89055374
CID 89055374
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
CID 89055430
CID 89055430
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 21067636

Frequently Asked Questions

What is the IUPAC name of CID 89055264?
The IUPAC name of CID 89055264 (CID 89055264) is not available.
What is the SMILES notation for CID 89055264?
The canonical SMILES for CID 89055264 is [B]c1cnn2c(NCc3ccc(CNC(=O)c4cc5ccccc5[nH]4)cc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055264?
The InChIKey is HVSGWKZMJRGWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BClN6O/c30-22-17-34-37-27(14-25(36-28(22)37)21-6-2-3-7-23(21)31)32-15-18-9-11-19(12-10-18)16-33-29(38)26-13-20-5-1-4-8-24(20)35-26/h1-14,17,32,35H,15-16H2,(H,33,38).
What are the key properties of CID 89055264?
CID 89055264 has a molecular weight of 516.80 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055264 is sourced from PubChem (CID 89055264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).