CID 89055752

C29H26BClN6O — CID 89055752

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)N[C@H](C)c4ccccc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C29H26BClN6O/c1-19(22-7-3-2-4-8-22)35-29(38)33-17-21-13-11-20(12-14-21)16-32-27-15-26(23-9-5-6-10-25(23)31)36-28-24(30)18-34-37(27)28/h2-15,18-19,32H,16-17H2,1H3,(H2,33,35,38)/t19-/m1/s1
InChIKeyJGGGGNARUNEQJG-LJQANCHMSA-N
MW520.83 g/mol
LogP5.02
Rot. Bonds8

About CID 89055752

CID 89055752 (PubChem CID 89055752) has the molecular formula C29H26BClN6O and a molecular weight of 520.83 g/mol.

Molecular Properties

Compound NameCID 89055752
PubChem CID89055752
Molecular FormulaC29H26BClN6O
Molecular Weight520.83 g/mol
Exact Mass520.19
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)N[C@H](C)c4ccccc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C29H26BClN6O/c1-19(22-7-3-2-4-8-22)35-29(38)33-17-21-13-11-20(12-14-21)16-32-27-15-26(23-9-5-6-10-25(23)31)36-28-24(30)18-34-37(27)28/h2-15,18-19,32H,16-17H2,1H3,(H2,33,35,38)/t19-/m1/s1
InChIKeyJGGGGNARUNEQJG-LJQANCHMSA-N
XLogP5.02
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.83
LogP ≤ 55.02
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 89055981
CID 89055981
CID 89055259
CID 89055259
1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-(1-phenylethyl)urea
CID 21065760
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-(1-phenylethyl)urea
CID 21065811
CID 89055264
CID 89055264
CID 89055333
CID 89055333
CID 89055741
CID 89055741
CID 89055508
CID 89055508
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide
CID 21068167
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
CID 89230947
CID 89230947
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide
CID 21068149

Frequently Asked Questions

What is the IUPAC name of CID 89055752?
The IUPAC name of CID 89055752 (CID 89055752) is not available.
What is the SMILES notation for CID 89055752?
The canonical SMILES for CID 89055752 is [B]c1cnn2c(NCc3ccc(CNC(=O)N[C@H](C)c4ccccc4)cc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055752?
The InChIKey is JGGGGNARUNEQJG-LJQANCHMSA-N. The full InChI is InChI=1S/C29H26BClN6O/c1-19(22-7-3-2-4-8-22)35-29(38)33-17-21-13-11-20(12-14-21)16-32-27-15-26(23-9-5-6-10-25(23)31)36-28-24(30)18-34-37(27)28/h2-15,18-19,32H,16-17H2,1H3,(H2,33,35,38)/t19-/m1/s1.
What are the key properties of CID 89055752?
CID 89055752 has a molecular weight of 520.83 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055752 is sourced from PubChem (CID 89055752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).