4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide

C32H31N9O3 — CID 142506154

IUPAC4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide
SMILESCC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N(C)Cc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H31N9O3/c1-4-24(36-28-23(17-33)19(2)35-32(34)38-28)29-37-25-11-8-12-26(27(25)31(43)41(29)22-9-6-5-7-10-22)40(3)18-20-13-15-21(16-14-20)30(42)39-44/h5-16,24,44H,4,18H2,1-3H3,(H,39,42)(H3,34,35,36,38)/t24-/m0/s1
InChIKeyBPRGCMMECMRDQJ-DEOSSOPVSA-N
MW589.66 g/mol
LogP4.26
Rot. Bonds9

About 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide

4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide (PubChem CID 142506154) has the molecular formula C32H31N9O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide
PubChem CID142506154
Molecular FormulaC32H31N9O3
Molecular Weight589.66 g/mol
Exact Mass589.25
IUPAC Name4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide
SMILESCC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N(C)Cc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H31N9O3/c1-4-24(36-28-23(17-33)19(2)35-32(34)38-28)29-37-25-11-8-12-26(27(25)31(43)41(29)22-9-6-5-7-10-22)40(3)18-20-13-15-21(16-14-20)30(42)39-44/h5-16,24,44H,4,18H2,1-3H3,(H,39,42)(H3,34,35,36,38)/t24-/m0/s1
InChIKeyBPRGCMMECMRDQJ-DEOSSOPVSA-N
XLogP4.26
TPSA175.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 54.26
H-Bond Donors ≤ 54
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'}

Analyze 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
CID 137368244
3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 161234267
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
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-amino-6-[[(1S)-1-[5-[[4-(hydroxycarbamoyl)phenyl]methylamino]-4-oxo-3-phenylquinazolin-2-yl]propyl]amino]-2-methylpyrimidine-5-carboxamide
CID 142506274
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
3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide
CID 123224189
2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 144663576
2,4-diamino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 86763073
2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 123946838
2,4-diamino-6-[1-[3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90234961
2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 76902521

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide?
The IUPAC name of 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) is 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide is CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N(C)Cc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide?
The InChIKey is BPRGCMMECMRDQJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H31N9O3/c1-4-24(36-28-23(17-33)19(2)35-32(34)38-28)29-37-25-11-8-12-26(27(25)31(43)41(29)22-9-6-5-7-10-22)40(3)18-20-13-15-21(16-14-20)30(42)39-44/h5-16,24,44H,4,18H2,1-3H3,(H,39,42)(H3,34,35,36,38)/t24-/m0/s1.
What are the key properties of 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide?
4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide has a molecular weight of 589.66 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 142506154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).