CID 136620094

C27H19BN6O2 — CID 136620094

IUPAC—
SMILES[B]c1cnn2c(NCc3cccc(NC(=O)c4ccc(C#N)cc4)c3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C27H19BN6O2/c28-22-16-31-34-25(13-23(33-26(22)34)21-6-1-2-7-24(21)35)30-15-18-4-3-5-20(12-18)32-27(36)19-10-8-17(14-29)9-11-19/h1-13,16,30,35H,15H2,(H,32,36)
InChIKeyUIVCLUJWDFSXDC-UHFFFAOYSA-N
MW470.30 g/mol
LogP3.63
Rot. Bonds6

About CID 136620094

CID 136620094 (PubChem CID 136620094) has the molecular formula C27H19BN6O2 and a molecular weight of 470.30 g/mol.

Molecular Properties

Compound NameCID 136620094
PubChem CID136620094
Molecular FormulaC27H19BN6O2
Molecular Weight470.30 g/mol
Exact Mass470.17
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccc(NC(=O)c4ccc(C#N)cc4)c3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C27H19BN6O2/c28-22-16-31-34-25(13-23(33-26(22)34)21-6-1-2-7-24(21)35)30-15-18-4-3-5-20(12-18)32-27(36)19-10-8-17(14-29)9-11-19/h1-13,16,30,35H,15H2,(H,32,36)
InChIKeyUIVCLUJWDFSXDC-UHFFFAOYSA-N
XLogP3.63
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
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N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide
CID 142870937
CID 89055981
CID 89055981
CID 89055741
CID 89055741
CID 136607112
CID 136607112
CID 89365717
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CID 89055259
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide
CID 21067609
N-[2-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-cyanobenzamide
CID 142870946
3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
CID 149421310
4-cyano-N-[3-(ethylaminomethyl)phenyl]benzamide
CID 43601262
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
CID 21067591

Frequently Asked Questions

What is the IUPAC name of CID 136620094?
The IUPAC name of CID 136620094 (CID 136620094) is not available.
What is the SMILES notation for CID 136620094?
The canonical SMILES for CID 136620094 is [B]c1cnn2c(NCc3cccc(NC(=O)c4ccc(C#N)cc4)c3)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 136620094?
The InChIKey is UIVCLUJWDFSXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BN6O2/c28-22-16-31-34-25(13-23(33-26(22)34)21-6-1-2-7-24(21)35)30-15-18-4-3-5-20(12-18)32-27(36)19-10-8-17(14-29)9-11-19/h1-13,16,30,35H,15H2,(H,32,36).
What are the key properties of CID 136620094?
CID 136620094 has a molecular weight of 470.30 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136620094 is sourced from PubChem (CID 136620094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).