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

C31H29N9O3 — CID 137368152

IUPACN-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide
SMILESO=C(NO)c1ccc(CNCc2cccc3nc(CCCNc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C31H29N9O3/c41-30(39-43)21-13-11-20(12-14-21)16-32-17-22-6-4-9-24-26(22)31(42)40(23-7-2-1-3-8-23)25(38-24)10-5-15-33-28-27-29(35-18-34-27)37-19-36-28/h1-4,6-9,11-14,18-19,32,43H,5,10,15-17H2,(H,39,41)(H2,33,34,35,36,37)
InChIKeyOXHJCMZKUBSTEA-UHFFFAOYSA-N
MW575.63 g/mol
LogP3.51
Rot. Bonds11

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

N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide (PubChem CID 137368152) has the molecular formula C31H29N9O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide
PubChem CID137368152
Molecular FormulaC31H29N9O3
Molecular Weight575.63 g/mol
Exact Mass575.24
IUPAC NameN-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide
SMILESO=C(NO)c1ccc(CNCc2cccc3nc(CCCNc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C31H29N9O3/c41-30(39-43)21-13-11-20(12-14-21)16-32-17-22-6-4-9-24-26(22)31(42)40(23-7-2-1-3-8-23)25(38-24)10-5-15-33-28-27-29(35-18-34-27)37-19-36-28/h1-4,6-9,11-14,18-19,32,43H,5,10,15-17H2,(H,39,41)(H2,33,34,35,36,37)
InChIKeyOXHJCMZKUBSTEA-UHFFFAOYSA-N
XLogP3.51
TPSA162.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide
CID 137368140
N-hydroxy-6-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-3-carboxamide;7H-purin-6-amine
CID 142506201
N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide
CID 137368145
1-[3-[5-chloro-4-oxo-2-[2-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
CID 139556614
4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide
CID 158630677
methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
CID 137368180
2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
CID 71660372
N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide
CID 142506075
N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide
CID 47072892
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
CID 11847666
CID 87729254
CID 87729254
2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 123942939

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide (CID 137368152) is N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide is O=C(NO)c1ccc(CNCc2cccc3nc(CCCNc4ncnc5nc[nH]c45)n(-c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide?
The InChIKey is OXHJCMZKUBSTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O3/c41-30(39-43)21-13-11-20(12-14-21)16-32-17-22-6-4-9-24-26(22)31(42)40(23-7-2-1-3-8-23)25(38-24)10-5-15-33-28-27-29(35-18-34-27)37-19-36-28/h1-4,6-9,11-14,18-19,32,43H,5,10,15-17H2,(H,39,41)(H2,33,34,35,36,37).
What are the key properties of N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide?
N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide has a molecular weight of 575.63 g/mol, XLogP of 3.51, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide is sourced from PubChem (CID 137368152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).