N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide

C28H26N10O3S — CID 137368145

About N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide

N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 137368145) has the molecular formula C28H26N10O3S and a molecular weight of 582.65 g/mol. Its IUPAC name is N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 137368145
• Molecular Formula: C28H26N10O3S
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.19
• IUPAC Name: N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide
• SMILES: CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(CNCc3nc(C(=O)NO)cs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H26N10O3S/c1-2-18(35-25-23-24(31-14-30-23)32-15-33-25)26-36-19-10-6-7-16(11-29-12-21-34-20(13-42-21)27(39)37-41)22(19)28(40)38(26)17-8-4-3-5-9-17/h3-10,13-15,18,29,41H,2,11-12H2,1H3,(H,37,39)(H2,30,31,32,33,35)
• InChIKey: ZTYRPSLCMNIDLW-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 175.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 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) is N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide is CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(CNCc3nc(C(=O)NO)cs3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is ZTYRPSLCMNIDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N10O3S/c1-2-18(35-25-23-24(31-14-30-23)32-15-33-25)26-36-19-10-6-7-16(11-29-12-21-34-20(13-42-21)27(39)37-41)22(19)28(40)38(26)17-8-4-3-5-9-17/h3-10,13-15,18,29,41H,2,11-12H2,1H3,(H,37,39)(H2,30,31,32,33,35).

What are the key properties of N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide?

N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 582.65 g/mol, XLogP of 3.48, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137368145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).