4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide

C30H28N10O3 — CID 142506238

IUPAC4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H28N10O3/c1-2-21(35-26-20(15-31)25(32)37-30(33)38-26)27-36-23-10-6-9-22(24(23)29(42)40(27)19-7-4-3-5-8-19)34-16-17-11-13-18(14-12-17)28(41)39-43/h3-14,21,34,43H,2,16H2,1H3,(H,39,41)(H5,32,33,35,37,38)/t21-/m0/s1
InChIKeyXBZDKDNYELJFTM-NRFANRHFSA-N
MW576.62 g/mol
LogP3.51
Rot. Bonds9

About 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide

4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide (PubChem CID 142506238) has the molecular formula C30H28N10O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide
PubChem CID142506238
Molecular FormulaC30H28N10O3
Molecular Weight576.62 g/mol
Exact Mass576.23
IUPAC Name4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H28N10O3/c1-2-21(35-26-20(15-31)25(32)37-30(33)38-26)27-36-23-10-6-9-22(24(23)29(42)40(27)19-7-4-3-5-8-19)34-16-17-11-13-18(14-12-17)28(41)39-43/h3-14,21,34,43H,2,16H2,1H3,(H,39,41)(H5,32,33,35,37,38)/t21-/m0/s1
InChIKeyXBZDKDNYELJFTM-NRFANRHFSA-N
XLogP3.51
TPSA209.89 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 53.51
H-Bond Donors ≤ 56
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'}

Analyze 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide (CID 142506238) is 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide is CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide?
The InChIKey is XBZDKDNYELJFTM-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28N10O3/c1-2-21(35-26-20(15-31)25(32)37-30(33)38-26)27-36-23-10-6-9-22(24(23)29(42)40(27)19-7-4-3-5-8-19)34-16-17-11-13-18(14-12-17)28(41)39-43/h3-14,21,34,43H,2,16H2,1H3,(H,39,41)(H5,32,33,35,37,38)/t21-/m0/s1.
What are the key properties of 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide?
4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide has a molecular weight of 576.62 g/mol, XLogP of 3.51, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 142506238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).