CID 89386434

C25H33BN6 — CID 89386434

IUPAC—
SMILES[B]c1ccccc1CN1CCN(Cc2nc(NCCCN(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C25H33BN6/c1-30(2)13-7-12-27-25-21-9-4-6-11-23(21)28-24(29-25)19-32-16-14-31(15-17-32)18-20-8-3-5-10-22(20)26/h3-6,8-11H,7,12-19H2,1-2H3,(H,27,28,29)
InChIKeyPCWIJBASOYGIHD-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.11
Rot. Bonds9

About CID 89386434

CID 89386434 (PubChem CID 89386434) has the molecular formula C25H33BN6 and a molecular weight of 428.39 g/mol.

Molecular Properties

Compound NameCID 89386434
PubChem CID89386434
Molecular FormulaC25H33BN6
Molecular Weight428.39 g/mol
Exact Mass428.29
IUPAC Name—
SMILES[B]c1ccccc1CN1CCN(Cc2nc(NCCCN(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C25H33BN6/c1-30(2)13-7-12-27-25-21-9-4-6-11-23(21)28-24(29-25)19-32-16-14-31(15-17-32)18-20-8-3-5-10-22(20)26/h3-6,8-11H,7,12-19H2,1-2H3,(H,27,28,29)
InChIKeyPCWIJBASOYGIHD-UHFFFAOYSA-N
XLogP2.11
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 71216896
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809721
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58809510
3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 58809483
N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809609
[2-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]-2,3-dihydrofuran-5-yl]methanol
CID 71221712
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 58809654
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146

Frequently Asked Questions

What is the IUPAC name of CID 89386434?
The IUPAC name of CID 89386434 (CID 89386434) is not available.
What is the SMILES notation for CID 89386434?
The canonical SMILES for CID 89386434 is [B]c1ccccc1CN1CCN(Cc2nc(NCCCN(C)C)c3ccccc3n2)CC1.
What is the InChIKey of CID 89386434?
The InChIKey is PCWIJBASOYGIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BN6/c1-30(2)13-7-12-27-25-21-9-4-6-11-23(21)28-24(29-25)19-32-16-14-31(15-17-32)18-20-8-3-5-10-22(20)26/h3-6,8-11H,7,12-19H2,1-2H3,(H,27,28,29).
What are the key properties of CID 89386434?
CID 89386434 has a molecular weight of 428.39 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89386434 is sourced from PubChem (CID 89386434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).