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

C31H29N9O3 — CID 142506102

IUPAC4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H29N9O3/c1-2-23(35-27-22(17-32)26(33)37-31(34)38-27)28-36-24-10-6-7-19(14-11-18-12-15-20(16-13-18)29(41)39-43)25(24)30(42)40(28)21-8-4-3-5-9-21/h3-10,12-13,15-16,23,43H,2,11,14H2,1H3,(H,39,41)(H5,33,34,35,37,38)/t23-/m0/s1
InChIKeyKYZLRDASIUNFBY-QHCPKHFHSA-N
MW575.63 g/mol
LogP3.68
Rot. Bonds9

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

4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide (PubChem CID 142506102) has the molecular formula C31H29N9O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is 4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide
PubChem CID142506102
Molecular FormulaC31H29N9O3
Molecular Weight575.63 g/mol
Exact Mass575.24
IUPAC Name4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H29N9O3/c1-2-23(35-27-22(17-32)26(33)37-31(34)38-27)28-36-24-10-6-7-19(14-11-18-12-15-20(16-13-18)29(41)39-43)25(24)30(42)40(28)21-8-4-3-5-9-21/h3-10,12-13,15-16,23,43H,2,11,14H2,1H3,(H,39,41)(H5,33,34,35,37,38)/t23-/m0/s1
InChIKeyKYZLRDASIUNFBY-QHCPKHFHSA-N
XLogP3.68
TPSA197.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 53.68
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 4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide?
The IUPAC name of 4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide (CID 142506102) is 4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide is CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide?
The InChIKey is KYZLRDASIUNFBY-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29N9O3/c1-2-23(35-27-22(17-32)26(33)37-31(34)38-27)28-36-24-10-6-7-19(14-11-18-12-15-20(16-13-18)29(41)39-43)25(24)30(42)40(28)21-8-4-3-5-9-21/h3-10,12-13,15-16,23,43H,2,11,14H2,1H3,(H,39,41)(H5,33,34,35,37,38)/t23-/m0/s1.
What are the key properties of 4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide?
4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide has a molecular weight of 575.63 g/mol, XLogP of 3.68, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide is sourced from PubChem (CID 142506102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).