CID 89055318

C24H21BN6O — CID 89055318

IUPAC—
SMILES[B]c1cnn2c(NCCNC(=O)c3c[nH]c4ccccc34)cc(-c3ccccc3C)nc12
InChIInChI=1S/C24H21BN6O/c1-15-6-2-3-7-16(15)21-12-22(31-23(30-21)19(25)14-29-31)26-10-11-27-24(32)18-13-28-20-9-5-4-8-17(18)20/h2-9,12-14,26,28H,10-11H2,1H3,(H,27,32)
InChIKeyUZGVCTLSQMUPMC-UHFFFAOYSA-N
MW420.29 g/mol
LogP2.82
Rot. Bonds6

About CID 89055318

CID 89055318 (PubChem CID 89055318) has the molecular formula C24H21BN6O and a molecular weight of 420.29 g/mol.

Molecular Properties

Compound NameCID 89055318
PubChem CID89055318
Molecular FormulaC24H21BN6O
Molecular Weight420.29 g/mol
Exact Mass420.19
IUPAC Name—
SMILES[B]c1cnn2c(NCCNC(=O)c3c[nH]c4ccccc34)cc(-c3ccccc3C)nc12
InChIInChI=1S/C24H21BN6O/c1-15-6-2-3-7-16(15)21-12-22(31-23(30-21)19(25)14-29-31)26-10-11-27-24(32)18-13-28-20-9-5-4-8-17(18)20/h2-9,12-14,26,28H,10-11H2,1H3,(H,27,32)
InChIKeyUZGVCTLSQMUPMC-UHFFFAOYSA-N
XLogP2.82
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]propyl]-1H-indole-3-carboxamide
CID 21067752
CID 89055430
CID 89055430
CID 89055429
CID 89055429
CID 89055374
CID 89055374
CID 89055268
CID 89055268
CID 136593995
CID 136593995
CID 89297958
CID 89297958
N-[2-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 143441920
CID 136633888
CID 136633888
7-(difluoromethyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17026611
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-2-methylsulfanylbenzamide
CID 21067439
CID 89055259
CID 89055259

Frequently Asked Questions

What is the IUPAC name of CID 89055318?
The IUPAC name of CID 89055318 (CID 89055318) is not available.
What is the SMILES notation for CID 89055318?
The canonical SMILES for CID 89055318 is [B]c1cnn2c(NCCNC(=O)c3c[nH]c4ccccc34)cc(-c3ccccc3C)nc12.
What is the InChIKey of CID 89055318?
The InChIKey is UZGVCTLSQMUPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BN6O/c1-15-6-2-3-7-16(15)21-12-22(31-23(30-21)19(25)14-29-31)26-10-11-27-24(32)18-13-28-20-9-5-4-8-17(18)20/h2-9,12-14,26,28H,10-11H2,1H3,(H,27,32).
What are the key properties of CID 89055318?
CID 89055318 has a molecular weight of 420.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055318 is sourced from PubChem (CID 89055318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).