CID 89056124

C16H19BN6O2 — CID 89056124

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCCOCCO)nc12
InChIInChI=1S/C16H19BN6O2/c17-13-11-21-23-15(20-10-12-2-1-3-18-9-12)8-14(22-16(13)23)19-4-6-25-7-5-24/h1-3,8-9,11,20,24H,4-7,10H2,(H,19,22)
InChIKeyXQQPIXYHRWAGBS-UHFFFAOYSA-N
MW338.18 g/mol
LogP-0.05
Rot. Bonds9

About CID 89056124

CID 89056124 (PubChem CID 89056124) has the molecular formula C16H19BN6O2 and a molecular weight of 338.18 g/mol.

Molecular Properties

Compound NameCID 89056124
PubChem CID89056124
Molecular FormulaC16H19BN6O2
Molecular Weight338.18 g/mol
Exact Mass338.17
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCCOCCO)nc12
InChIInChI=1S/C16H19BN6O2/c17-13-11-21-23-15(20-10-12-2-1-3-18-9-12)8-14(22-16(13)23)19-4-6-25-7-5-24/h1-3,8-9,11,20,24H,4-7,10H2,(H,19,22)
InChIKeyXQQPIXYHRWAGBS-UHFFFAOYSA-N
XLogP-0.05
TPSA96.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 89056124 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

CID 89365529
CID 89365529
CID 88986825
CID 88986825
CID 89058061
CID 89058061
CID 89056168
CID 89056168
CID 89056181
CID 89056181
CID 89057786
CID 89057786
CID 89023491
CID 89023491
CID 163608231
CID 163608231
CID 89023533
CID 89023533
2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylpropan-1-ol
CID 11292240
(2R)-2-amino-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 70806600
CID 89333624
CID 89333624

Frequently Asked Questions

What is the IUPAC name of CID 89056124?
The IUPAC name of CID 89056124 (CID 89056124) is not available.
What is the SMILES notation for CID 89056124?
The canonical SMILES for CID 89056124 is [B]c1cnn2c(NCc3cccnc3)cc(NCCOCCO)nc12.
What is the InChIKey of CID 89056124?
The InChIKey is XQQPIXYHRWAGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN6O2/c17-13-11-21-23-15(20-10-12-2-1-3-18-9-12)8-14(22-16(13)23)19-4-6-25-7-5-24/h1-3,8-9,11,20,24H,4-7,10H2,(H,19,22).
What are the key properties of CID 89056124?
CID 89056124 has a molecular weight of 338.18 g/mol, XLogP of -0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89056124 is sourced from PubChem (CID 89056124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).