3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol

C21H25N5O — CID 50947946

IUPAC3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc(N2CCN(c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C21H25N5O/c27-16-6-11-22-20-18-9-4-5-10-19(18)23-21(24-20)26-14-12-25(13-15-26)17-7-2-1-3-8-17/h1-5,7-10,27H,6,11-16H2,(H,22,23,24)
InChIKeyQGGNKYMAHNBCEH-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.75
Rot. Bonds6

About 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol

3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol (PubChem CID 50947946) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol
PubChem CID50947946
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc(N2CCN(c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C21H25N5O/c27-16-6-11-22-20-18-9-4-5-10-19(18)23-21(24-20)26-14-12-25(13-15-26)17-7-2-1-3-8-17/h1-5,7-10,27H,6,11-16H2,(H,22,23,24)
InChIKeyQGGNKYMAHNBCEH-UHFFFAOYSA-N
XLogP2.75
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol (CID 50947946) is 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol is OCCCNc1nc(N2CCN(c3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol?
The InChIKey is QGGNKYMAHNBCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c27-16-6-11-22-20-18-9-4-5-10-19(18)23-21(24-20)26-14-12-25(13-15-26)17-7-2-1-3-8-17/h1-5,7-10,27H,6,11-16H2,(H,22,23,24).
What are the key properties of 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol?
3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol has a molecular weight of 363.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 50947946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).