3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide

C21H32N8O2 — CID 24821919

IUPAC3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NO)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H32N8O2/c1-13-6-7-14(17(30)28-31)10-16(13)24-19-25-18(23-15-8-9-22-11-15)26-20(27-19)29(5)12-21(2,3)4/h6-7,10,15,22,31H,8-9,11-12H2,1-5H3,(H,28,30)(H2,23,24,25,26,27)/t15-/m0/s1
InChIKeyAELHYFBIBMMUDF-HNNXBMFYSA-N
MW428.54 g/mol
LogP2.30
Rot. Bonds7

About 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide (PubChem CID 24821919) has the molecular formula C21H32N8O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide
PubChem CID24821919
Molecular FormulaC21H32N8O2
Molecular Weight428.54 g/mol
Exact Mass428.26
IUPAC Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NO)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H32N8O2/c1-13-6-7-14(17(30)28-31)10-16(13)24-19-25-18(23-15-8-9-22-11-15)26-20(27-19)29(5)12-21(2,3)4/h6-7,10,15,22,31H,8-9,11-12H2,1-5H3,(H,28,30)(H2,23,24,25,26,27)/t15-/m0/s1
InChIKeyAELHYFBIBMMUDF-HNNXBMFYSA-N
XLogP2.30
TPSA127.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide?
The IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide (CID 24821919) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide.
What is the SMILES notation for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide?
The canonical SMILES for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide is Cc1ccc(C(=O)NO)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1.
What is the InChIKey of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide?
The InChIKey is AELHYFBIBMMUDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H32N8O2/c1-13-6-7-14(17(30)28-31)10-16(13)24-19-25-18(23-15-8-9-22-11-15)26-20(27-19)29(5)12-21(2,3)4/h6-7,10,15,22,31H,8-9,11-12H2,1-5H3,(H,28,30)(H2,23,24,25,26,27)/t15-/m0/s1.
What are the key properties of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide?
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide has a molecular weight of 428.54 g/mol, XLogP of 2.30, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-hydroxy-4-methylbenzamide is sourced from PubChem (CID 24821919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).