3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide

C22H34N8O2 — CID 11376336

IUPAC3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCNCC3)n2)c1
InChIInChI=1S/C22H34N8O2/c1-15-7-8-16(18(31)28-32-6)13-17(15)24-19-25-20(29(5)14-22(2,3)4)27-21(26-19)30-11-9-23-10-12-30/h7-8,13,23H,9-12,14H2,1-6H3,(H,28,31)(H,24,25,26,27)
InChIKeyGXGGUWUBVCDZOA-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.11
Rot. Bonds7

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

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 11376336) has the molecular formula C22H34N8O2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID11376336
Molecular FormulaC22H34N8O2
Molecular Weight442.57 g/mol
Exact Mass442.28
IUPAC Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCNCC3)n2)c1
InChIInChI=1S/C22H34N8O2/c1-15-7-8-16(18(31)28-32-6)13-17(15)24-19-25-20(29(5)14-22(2,3)4)27-21(26-19)30-11-9-23-10-12-30/h7-8,13,23H,9-12,14H2,1-6H3,(H,28,31)(H,24,25,26,27)
InChIKeyGXGGUWUBVCDZOA-UHFFFAOYSA-N
XLogP2.11
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-({4-[(2,2-dimethylpropyl)(methyl)amino]-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-yl}amino)-N-methoxy-4-methylbenzamide
CID 11454205
3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(cyclohexylamino)-1,3,5-triazin-2-ylamino)-N-methoxy-4-methylbenzamide
CID 23729163
3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenzylamino)-1,3,5-triazin-2-ylamino)-N-methoxy-4-methylbenzamide
CID 42640798
3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3,3-dimethylbutan-2-ylamino)-1,3,5-triazin-2-ylamino)-N-methoxy-4-methylbenzamide
CID 42640797
N-methoxy-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-ylamino)benzamide
CID 11192376
3-(4-(1,4-diazepan-1-yl)-6-(methyl(neopentyl)amino)-1,3,5-triazin-2-ylamino)-N-methoxy-4-methylbenzamide
CID 11786421
4-methyl-3-(4-(methyl(2-phenylpropyl)amino)-6-((S)-pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821851
(S)-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821915
(S)-N-ethyl-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821916
(S)-N-benzyl-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821917
(S)-N-methoxy-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821918
(S)-N-hydroxy-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821919

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (CID 11376336) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCNCC3)n2)c1.
What is the InChIKey of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is GXGGUWUBVCDZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8O2/c1-15-7-8-16(18(31)28-32-6)13-17(15)24-19-25-20(29(5)14-22(2,3)4)27-21(26-19)30-11-9-23-10-12-30/h7-8,13,23H,9-12,14H2,1-6H3,(H,28,31)(H,24,25,26,27).
What are the key properties of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 442.57 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 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-piperazin-1-yl-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 11376336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).