N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide

C31H28N8O3 — CID 142505990

IUPACN-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N8O3/c1-2-23(36-28-26-27(33-17-32-26)34-18-35-28)29-37-24-10-6-7-20(14-11-19-12-15-21(16-13-19)30(40)38-42)25(24)31(41)39(29)22-8-4-3-5-9-22/h3-10,12-13,15-18,23,42H,2,11,14H2,1H3,(H,38,40)(H2,32,33,34,35,36)/t23-/m0/s1
InChIKeyBGEVIHODWMZVSQ-QHCPKHFHSA-N
MW560.62 g/mol
LogP4.52
Rot. Bonds9

About N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide

N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide (PubChem CID 142505990) has the molecular formula C31H28N8O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide
PubChem CID142505990
Molecular FormulaC31H28N8O3
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC NameN-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N8O3/c1-2-23(36-28-26-27(33-17-32-26)34-18-35-28)29-37-24-10-6-7-20(14-11-19-12-15-21(16-13-19)30(40)38-42)25(24)31(41)39(29)22-8-4-3-5-9-22/h3-10,12-13,15-18,23,42H,2,11,14H2,1H3,(H,38,40)(H2,32,33,34,35,36)/t23-/m0/s1
InChIKeyBGEVIHODWMZVSQ-QHCPKHFHSA-N
XLogP4.52
TPSA150.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide?
The IUPAC name of N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide (CID 142505990) is N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide?
The canonical SMILES for N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide?
The InChIKey is BGEVIHODWMZVSQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H28N8O3/c1-2-23(36-28-26-27(33-17-32-26)34-18-35-28)29-37-24-10-6-7-20(14-11-19-12-15-21(16-13-19)30(40)38-42)25(24)31(41)39(29)22-8-4-3-5-9-22/h3-10,12-13,15-18,23,42H,2,11,14H2,1H3,(H,38,40)(H2,32,33,34,35,36)/t23-/m0/s1.
What are the key properties of N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide?
N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide has a molecular weight of 560.62 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]ethyl]benzamide is sourced from PubChem (CID 142505990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).