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

C29H24N8O3 — CID 142506013

IUPACN-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(-c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H24N8O3/c1-2-21(34-26-24-25(31-15-30-24)32-16-33-26)27-35-22-10-6-9-20(17-11-13-18(14-12-17)28(38)36-40)23(22)29(39)37(27)19-7-4-3-5-8-19/h3-16,21,40H,2H2,1H3,(H,36,38)(H2,30,31,32,33,34)/t21-/m0/s1
InChIKeyNBUBHYJTHALYNG-NRFANRHFSA-N
MW532.56 g/mol
LogP4.40
Rot. Bonds7

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

N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide (PubChem CID 142506013) has the molecular formula C29H24N8O3 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide
PubChem CID142506013
Molecular FormulaC29H24N8O3
Molecular Weight532.56 g/mol
Exact Mass532.20
IUPAC NameN-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(-c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H24N8O3/c1-2-21(34-26-24-25(31-15-30-24)32-16-33-26)27-35-22-10-6-9-20(17-11-13-18(14-12-17)28(38)36-40)23(22)29(39)37(27)19-7-4-3-5-8-19/h3-16,21,40H,2H2,1H3,(H,36,38)(H2,30,31,32,33,34)/t21-/m0/s1
InChIKeyNBUBHYJTHALYNG-NRFANRHFSA-N
XLogP4.40
TPSA150.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 54.40
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'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide?
The IUPAC name of N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide (CID 142506013) is N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide.
What is the SMILES notation for N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide?
The canonical SMILES for N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(-c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide?
The InChIKey is NBUBHYJTHALYNG-NRFANRHFSA-N. The full InChI is InChI=1S/C29H24N8O3/c1-2-21(34-26-24-25(31-15-30-24)32-16-33-26)27-35-22-10-6-9-20(17-11-13-18(14-12-17)28(38)36-40)23(22)29(39)37(27)19-7-4-3-5-8-19/h3-16,21,40H,2H2,1H3,(H,36,38)(H2,30,31,32,33,34)/t21-/m0/s1.
What are the key properties of N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide?
N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide has a molecular weight of 532.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]benzamide is sourced from PubChem (CID 142506013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).