CID 136593980

C21H26BN5O2 — CID 136593980

IUPAC—
SMILES[B]c1cnn2c(NCCCN(C)C3CCOCC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C21H26BN5O2/c1-26(15-7-11-29-12-8-15)10-4-9-23-20-13-18(16-5-2-3-6-19(16)28)25-21-17(22)14-24-27(20)21/h2-3,5-6,13-15,23,28H,4,7-12H2,1H3
InChIKeyKEKATCMODDBVIN-UHFFFAOYSA-N
MW391.28 g/mol
LogP1.81
Rot. Bonds7

About CID 136593980

CID 136593980 (PubChem CID 136593980) has the molecular formula C21H26BN5O2 and a molecular weight of 391.28 g/mol.

Molecular Properties

Compound NameCID 136593980
PubChem CID136593980
Molecular FormulaC21H26BN5O2
Molecular Weight391.28 g/mol
Exact Mass391.22
IUPAC Name—
SMILES[B]c1cnn2c(NCCCN(C)C3CCOCC3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C21H26BN5O2/c1-26(15-7-11-29-12-8-15)10-4-9-23-20-13-18(16-5-2-3-6-19(16)28)25-21-17(22)14-24-27(20)21/h2-3,5-6,13-15,23,28H,4,7-12H2,1H3
InChIKeyKEKATCMODDBVIN-UHFFFAOYSA-N
XLogP1.81
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 136593980 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-bromo-7-[3-[cyclopentyl(methyl)amino]propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870766
CID 136633888
CID 136633888
N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine
CID 21068400
CID 136593995
CID 136593995
CID 136593990
CID 136593990
4-[[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-methylamino]methyl]benzene-1,3-diol
CID 142871464
CID 89055460
CID 89055460
CID 89055645
CID 89055645
CID 89056111
CID 89056111
CID 88986614
CID 88986614
CID 136607130
CID 136607130
N-[3-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,2-dimethylbenzamide
CID 142870279

Frequently Asked Questions

What is the IUPAC name of CID 136593980?
The IUPAC name of CID 136593980 (CID 136593980) is not available.
What is the SMILES notation for CID 136593980?
The canonical SMILES for CID 136593980 is [B]c1cnn2c(NCCCN(C)C3CCOCC3)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 136593980?
The InChIKey is KEKATCMODDBVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BN5O2/c1-26(15-7-11-29-12-8-15)10-4-9-23-20-13-18(16-5-2-3-6-19(16)28)25-21-17(22)14-24-27(20)21/h2-3,5-6,13-15,23,28H,4,7-12H2,1H3.
What are the key properties of CID 136593980?
CID 136593980 has a molecular weight of 391.28 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136593980 is sourced from PubChem (CID 136593980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).