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

C28H25N11O3 — CID 142506225

IUPACN-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNc3ncc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H25N11O3/c1-2-19(36-24-22-23(33-14-32-22)34-15-35-24)25-37-20-10-6-7-16(11-29-28-30-12-17(13-31-28)26(40)38-42)21(20)27(41)39(25)18-8-4-3-5-9-18/h3-10,12-15,19,42H,2,11H2,1H3,(H,38,40)(H,29,30,31)(H2,32,33,34,35,36)/t19-/m0/s1
InChIKeyWJOMMYWEPXHYNA-IBGZPJMESA-N
MW563.58 g/mol
LogP3.14
Rot. Bonds9

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

N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide (PubChem CID 142506225) has the molecular formula C28H25N11O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide
PubChem CID142506225
Molecular FormulaC28H25N11O3
Molecular Weight563.58 g/mol
Exact Mass563.21
IUPAC NameN-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNc3ncc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H25N11O3/c1-2-19(36-24-22-23(33-14-32-22)34-15-35-24)25-37-20-10-6-7-16(11-29-28-30-12-17(13-31-28)26(40)38-42)21(20)27(41)39(25)18-8-4-3-5-9-18/h3-10,12-15,19,42H,2,11H2,1H3,(H,38,40)(H,29,30,31)(H2,32,33,34,35,36)/t19-/m0/s1
InChIKeyWJOMMYWEPXHYNA-IBGZPJMESA-N
XLogP3.14
TPSA188.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide (CID 142506225) is N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNc3ncc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide?
The InChIKey is WJOMMYWEPXHYNA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25N11O3/c1-2-19(36-24-22-23(33-14-32-22)34-15-35-24)25-37-20-10-6-7-16(11-29-28-30-12-17(13-31-28)26(40)38-42)21(20)27(41)39(25)18-8-4-3-5-9-18/h3-10,12-15,19,42H,2,11H2,1H3,(H,38,40)(H,29,30,31)(H2,32,33,34,35,36)/t19-/m0/s1.
What are the key properties of N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide?
N-hydroxy-2-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 3.14, 9 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-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 142506225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).