N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide

C23H20N8O2 — CID 137368140

IUPACN-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide
SMILESO=C(NO)c1ccc(-c2nc(CCCNc3ncnc4nc[nH]c34)nc3ccccc23)cc1
InChIInChI=1S/C23H20N8O2/c32-23(31-33)15-9-7-14(8-10-15)19-16-4-1-2-5-17(16)29-18(30-19)6-3-11-24-21-20-22(26-12-25-20)28-13-27-21/h1-2,4-5,7-10,12-13,33H,3,6,11H2,(H,31,32)(H2,24,25,26,27,28)
InChIKeyCVPBXMHYPJYYLM-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.13
Rot. Bonds7

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

N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide (PubChem CID 137368140) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide
PubChem CID137368140
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC NameN-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide
SMILESO=C(NO)c1ccc(-c2nc(CCCNc3ncnc4nc[nH]c34)nc3ccccc23)cc1
InChIInChI=1S/C23H20N8O2/c32-23(31-33)15-9-7-14(8-10-15)19-16-4-1-2-5-17(16)29-18(30-19)6-3-11-24-21-20-22(26-12-25-20)28-13-27-21/h1-2,4-5,7-10,12-13,33H,3,6,11H2,(H,31,32)(H2,24,25,26,27,28)
InChIKeyCVPBXMHYPJYYLM-UHFFFAOYSA-N
XLogP3.13
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide
CID 137368152
N-hydroxy-6-[(2-propylquinazolin-4-yl)amino]hexanamide;7H-purin-6-amine
CID 142506227
2-(7H-purin-6-ylamino)ethyl carbamate
CID 83205529
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
N-butyl-7H-purin-6-amine;ethane
CID 154667457
N'-(7H-purin-6-yl)-N-quinolin-2-ylethane-1,2-diamine
CID 133309760
N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide
CID 47072892
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine
CID 64530053
N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-7H-purin-6-amine
CID 39840304
3-(7H-purin-6-ylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 42537147
N-hydroxy-4-[(quinazolin-4-ylamino)methyl]benzamide
CID 142755257
N'-benzyl-N'-methyl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 756726

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide?
The IUPAC name of N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide (CID 137368140) is N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide.
What is the SMILES notation for N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide?
The canonical SMILES for N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide is O=C(NO)c1ccc(-c2nc(CCCNc3ncnc4nc[nH]c34)nc3ccccc23)cc1.
What is the InChIKey of N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide?
The InChIKey is CVPBXMHYPJYYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2/c32-23(31-33)15-9-7-14(8-10-15)19-16-4-1-2-5-17(16)29-18(30-19)6-3-11-24-21-20-22(26-12-25-20)28-13-27-21/h1-2,4-5,7-10,12-13,33H,3,6,11H2,(H,31,32)(H2,24,25,26,27,28).
What are the key properties of N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide?
N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide has a molecular weight of 440.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-[3-(7H-purin-6-ylamino)propyl]quinazolin-4-yl]benzamide is sourced from PubChem (CID 137368140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).