4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide

C88H81N29O9S — CID 158630677

IUPAC4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](Nc1nc(C)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNCc3nc(C(=O)NO)cs3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNc3ncc(C(=O)CO)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H29N9O3.C29H26N10O3.C28H26N10O3S/c1-3-23(37-28-22(16-32)27(33)35-18(2)36-28)29-38-25-11-7-10-24(26(25)31(42)40(29)21-8-5-4-6-9-21)34-17-19-12-14-20(15-13-19)30(41)39-43;1-2-20(37-26-24-25(34-15-33-24)35-16-36-26)27-38-21-10-6-7-17(11-30-29-31-12-18(13-32-29)22(41)14-40)23(21)28(42)39(27)19-8-4-3-5-9-19;1-2-18(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/h4-15,23,34,43H,3,17H2,1-2H3,(H,39,41)(H3,33,35,36,37);3-10,12-13,15-16,20,40H,2,11,14H2,1H3,(H,30,31,32)(H2,33,34,35,36,37);3-10,13-15,18,29,41H,2,11-12H2,1H3,(H,37,39)(H2,30,31,32,33,35)/t23-;20-;18-/m000/s1
InChIKeyHZDRGKNPUZYUCQ-FTARIDPISA-N
MW1720.88 g/mol
LogP10.91
Rot. Bonds29

About 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide

4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 158630677) has the molecular formula C88H81N29O9S and a molecular weight of 1720.88 g/mol. Its IUPAC name is 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID158630677
Molecular FormulaC88H81N29O9S
Molecular Weight1720.88 g/mol
Exact Mass1719.65
IUPAC Name4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@H](Nc1nc(C)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNCc3nc(C(=O)NO)cs3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNc3ncc(C(=O)CO)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H29N9O3.C29H26N10O3.C28H26N10O3S/c1-3-23(37-28-22(16-32)27(33)35-18(2)36-28)29-38-25-11-7-10-24(26(25)31(42)40(29)21-8-5-4-6-9-21)34-17-19-12-14-20(15-13-19)30(41)39-43;1-2-20(37-26-24-25(34-15-33-24)35-16-36-26)27-38-21-10-6-7-17(11-30-29-31-12-18(13-32-29)22(41)14-40)23(21)28(42)39(27)19-8-4-3-5-9-19;1-2-18(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/h4-15,23,34,43H,3,17H2,1-2H3,(H,39,41)(H3,33,35,36,37);3-10,12-13,15-16,20,40H,2,11,14H2,1H3,(H,30,31,32)(H2,33,34,35,36,37);3-10,13-15,18,29,41H,2,11-12H2,1H3,(H,37,39)(H2,30,31,32,33,35)/t23-;20-;18-/m000/s1
InChIKeyHZDRGKNPUZYUCQ-FTARIDPISA-N
XLogP10.91
TPSA535.99 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001720.88
LogP ≤ 510.91
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

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-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

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
4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;4-[[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;6-[2-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 160920476
4-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide
CID 142506274
N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide
CID 159823187
N-hydroxy-4-[[[4-oxo-3-phenyl-2-[3-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]benzamide
CID 137368152
N-hydroxy-6-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-3-carboxamide;7H-purin-6-amine
CID 142506201
N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide
CID 142506075
carbanide;N-hydroxy-6-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyridine-3-carboxamide;methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]pyridine-3-carboxylate;vanadium
CID 158088305
6-[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]-N-hydroxyhexanamide;5-[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]-N-hydroxypentanamide;2-[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 158124446
4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide
CID 142506154
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
CID 159954452

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide (CID 158630677) is 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide is CC[C@H](Nc1nc(C)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNCc3nc(C(=O)NO)cs3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CNc3ncc(C(=O)CO)cn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HZDRGKNPUZYUCQ-FTARIDPISA-N. The full InChI is InChI=1S/C31H29N9O3.C29H26N10O3.C28H26N10O3S/c1-3-23(37-28-22(16-32)27(33)35-18(2)36-28)29-38-25-11-7-10-24(26(25)31(42)40(29)21-8-5-4-6-9-21)34-17-19-12-14-20(15-13-19)30(41)39-43;1-2-20(37-26-24-25(34-15-33-24)35-16-36-26)27-38-21-10-6-7-17(11-30-29-31-12-18(13-32-29)22(41)14-40)23(21)28(42)39(27)19-8-4-3-5-9-19;1-2-18(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/h4-15,23,34,43H,3,17H2,1-2H3,(H,39,41)(H3,33,35,36,37);3-10,12-13,15-16,20,40H,2,11,14H2,1H3,(H,30,31,32)(H2,33,34,35,36,37);3-10,13-15,18,29,41H,2,11-12H2,1H3,(H,37,39)(H2,30,31,32,33,35)/t23-;20-;18-/m000/s1.
What are the key properties of 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide?
4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1720.88 g/mol, XLogP of 10.91, 29 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;5-[[[5-(2-hydroxyacetyl)pyrimidin-2-yl]amino]methyl]-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;N-hydroxy-2-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158630677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).