CID 89055508

C29H27BClN5O2S — CID 89055508

IUPAC—
SMILES[B]c1cnn2c(NCc3cccc(CNS(=O)(=O)c4ccc(C(C)C)cc4)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C29H27BClN5O2S/c1-19(2)22-10-12-23(13-11-22)39(37,38)34-17-21-7-5-6-20(14-21)16-32-28-15-27(24-8-3-4-9-26(24)31)35-29-25(30)18-33-36(28)29/h3-15,18-19,32,34H,16-17H2,1-2H3
InChIKeyUYHIAQOACPKYBP-UHFFFAOYSA-N
MW555.90 g/mol
LogP5.06
Rot. Bonds9

About CID 89055508

CID 89055508 (PubChem CID 89055508) has the molecular formula C29H27BClN5O2S and a molecular weight of 555.90 g/mol.

Molecular Properties

Compound NameCID 89055508
PubChem CID89055508
Molecular FormulaC29H27BClN5O2S
Molecular Weight555.90 g/mol
Exact Mass555.17
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccc(CNS(=O)(=O)c4ccc(C(C)C)cc4)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C29H27BClN5O2S/c1-19(2)22-10-12-23(13-11-22)39(37,38)34-17-21-7-5-6-20(14-21)16-32-28-15-27(24-8-3-4-9-26(24)31)35-29-25(30)18-33-36(28)29/h3-15,18-19,32,34H,16-17H2,1-2H3
InChIKeyUYHIAQOACPKYBP-UHFFFAOYSA-N
XLogP5.06
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.90
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzenesulfonamide
CID 21067720
CID 89055853
CID 89055853
CID 89055860
CID 89055860
CID 89055906
CID 89055906
CID 89055981
CID 89055981
CID 89365760
CID 89365760
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-methylbenzenesulfonamide
CID 21067658
CID 89055741
CID 89055741
CID 89055813
CID 89055813
CID 89055752
CID 89055752
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide
CID 21067735
CID 136607112
CID 136607112

Frequently Asked Questions

What is the IUPAC name of CID 89055508?
The IUPAC name of CID 89055508 (CID 89055508) is not available.
What is the SMILES notation for CID 89055508?
The canonical SMILES for CID 89055508 is [B]c1cnn2c(NCc3cccc(CNS(=O)(=O)c4ccc(C(C)C)cc4)c3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055508?
The InChIKey is UYHIAQOACPKYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BClN5O2S/c1-19(2)22-10-12-23(13-11-22)39(37,38)34-17-21-7-5-6-20(14-21)16-32-28-15-27(24-8-3-4-9-26(24)31)35-29-25(30)18-33-36(28)29/h3-15,18-19,32,34H,16-17H2,1-2H3.
What are the key properties of CID 89055508?
CID 89055508 has a molecular weight of 555.90 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055508 is sourced from PubChem (CID 89055508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).