CID 89258702

C30H41BN8O — CID 89258702

IUPAC—
SMILES[B]c1cnc(C#N)nc1N(NC(=O)c1cccc(CN2CCN(CC3CCN(C)CC3)CC2)c1)C1CCCCC1
InChIInChI=1S/C30H41BN8O/c1-36-12-10-23(11-13-36)21-37-14-16-38(17-15-37)22-24-6-5-7-25(18-24)30(40)35-39(26-8-3-2-4-9-26)29-27(31)20-33-28(19-32)34-29/h5-7,18,20,23,26H,2-4,8-17,21-22H2,1H3,(H,35,40)
InChIKeyFABGWWZFLWPUBL-UHFFFAOYSA-N
MW540.53 g/mol
LogP2.09
Rot. Bonds8

About CID 89258702

CID 89258702 (PubChem CID 89258702) has the molecular formula C30H41BN8O and a molecular weight of 540.53 g/mol.

Molecular Properties

Compound NameCID 89258702
PubChem CID89258702
Molecular FormulaC30H41BN8O
Molecular Weight540.53 g/mol
Exact Mass540.35
IUPAC Name—
SMILES[B]c1cnc(C#N)nc1N(NC(=O)c1cccc(CN2CCN(CC3CCN(C)CC3)CC2)c1)C1CCCCC1
InChIInChI=1S/C30H41BN8O/c1-36-12-10-23(11-13-36)21-37-14-16-38(17-15-37)22-24-6-5-7-25(18-24)30(40)35-39(26-8-3-2-4-9-26)29-27(31)20-33-28(19-32)34-29/h5-7,18,20,23,26H,2-4,8-17,21-22H2,1H3,(H,35,40)
InChIKeyFABGWWZFLWPUBL-UHFFFAOYSA-N
XLogP2.09
TPSA91.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 89258702 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

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-3-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68538385
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide
CID 24985026
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24984065
N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68595056
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 68533708
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
CID 24983593
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-hydroxypiperidin-1-yl)methyl]benzohydrazide
CID 24983596
N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclohexyl-3-(4-methylpiperazin-1-yl)benzohydrazide;fluoromethane
CID 145469492
N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;3,3-difluoro-2-methylbut-1-ene
CID 143664072
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 15979038
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide
CID 46914194
N'-(2-cyano-9-methylpurin-6-yl)-N'-cyclopentyl-3-(4-methylpiperazin-1-yl)benzohydrazide;2,2,2-trifluoroacetic acid
CID 68594430

Frequently Asked Questions

What is the IUPAC name of CID 89258702?
The IUPAC name of CID 89258702 (CID 89258702) is not available.
What is the SMILES notation for CID 89258702?
The canonical SMILES for CID 89258702 is [B]c1cnc(C#N)nc1N(NC(=O)c1cccc(CN2CCN(CC3CCN(C)CC3)CC2)c1)C1CCCCC1.
What is the InChIKey of CID 89258702?
The InChIKey is FABGWWZFLWPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BN8O/c1-36-12-10-23(11-13-36)21-37-14-16-38(17-15-37)22-24-6-5-7-25(18-24)30(40)35-39(26-8-3-2-4-9-26)29-27(31)20-33-28(19-32)34-29/h5-7,18,20,23,26H,2-4,8-17,21-22H2,1H3,(H,35,40).
What are the key properties of CID 89258702?
CID 89258702 has a molecular weight of 540.53 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89258702 is sourced from PubChem (CID 89258702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).