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

C29H26N10O3 — CID 142506163

IUPACN-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(NCc3ccc(C(=O)NO)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H26N10O3/c1-2-19(36-26-24-25(33-15-32-24)34-16-35-26)27-37-21-10-6-9-20(23(21)29(41)39(27)18-7-4-3-5-8-18)30-13-17-11-12-22(31-14-17)28(40)38-42/h3-12,14-16,19,30,42H,2,13H2,1H3,(H,38,40)(H2,32,33,34,35,36)/t19-/m0/s1
InChIKeyTVRGDZFNIUGXGA-IBGZPJMESA-N
MW562.59 g/mol
LogP3.74
Rot. Bonds9

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

N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide (PubChem CID 142506163) has the molecular formula C29H26N10O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide
PubChem CID142506163
Molecular FormulaC29H26N10O3
Molecular Weight562.59 g/mol
Exact Mass562.22
IUPAC NameN-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(NCc3ccc(C(=O)NO)nc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H26N10O3/c1-2-19(36-26-24-25(33-15-32-24)34-16-35-26)27-37-21-10-6-9-20(23(21)29(41)39(27)18-7-4-3-5-8-18)30-13-17-11-12-22(31-14-17)28(40)38-42/h3-12,14-16,19,30,42H,2,13H2,1H3,(H,38,40)(H2,32,33,34,35,36)/t19-/m0/s1
InChIKeyTVRGDZFNIUGXGA-IBGZPJMESA-N
XLogP3.74
TPSA175.63 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide (CID 142506163) is N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(NCc3ccc(C(=O)NO)nc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide?
The InChIKey is TVRGDZFNIUGXGA-IBGZPJMESA-N. The full InChI is InChI=1S/C29H26N10O3/c1-2-19(36-26-24-25(33-15-32-24)34-16-35-26)27-37-21-10-6-9-20(23(21)29(41)39(27)18-7-4-3-5-8-18)30-13-17-11-12-22(31-14-17)28(40)38-42/h3-12,14-16,19,30,42H,2,13H2,1H3,(H,38,40)(H2,32,33,34,35,36)/t19-/m0/s1.
What are the key properties of N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide?
N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 562.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 142506163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).