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

C23H36N8O — CID 24821916

IUPAC3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C23H36N8O/c1-7-25-19(32)16-9-8-15(2)18(12-16)27-21-28-20(26-17-10-11-24-13-17)29-22(30-21)31(6)14-23(3,4)5/h8-9,12,17,24H,7,10-11,13-14H2,1-6H3,(H,25,32)(H2,26,27,28,29,30)/t17-/m0/s1
InChIKeyCYTVPFXEQNGQQX-KRWDZBQOSA-N
MW440.60 g/mol
LogP2.93
Rot. Bonds8

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

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-ethyl-4-methylbenzamide (PubChem CID 24821916) has the molecular formula C23H36N8O and a molecular weight of 440.60 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-ethyl-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-ethyl-4-methylbenzamide
PubChem CID24821916
Molecular FormulaC23H36N8O
Molecular Weight440.60 g/mol
Exact Mass440.30
IUPAC Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C23H36N8O/c1-7-25-19(32)16-9-8-15(2)18(12-16)27-21-28-20(26-17-10-11-24-13-17)29-22(30-21)31(6)14-23(3,4)5/h8-9,12,17,24H,7,10-11,13-14H2,1-6H3,(H,25,32)(H2,26,27,28,29,30)/t17-/m0/s1
InChIKeyCYTVPFXEQNGQQX-KRWDZBQOSA-N
XLogP2.93
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-Methoxy-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(piperazin-1-yl)-1,3,5-triazin-2-ylamino)benzamide
CID 11376336
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-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
CID 20785858
4-[[[4-amino-6-(2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
CID 20785861
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-benzyl-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821917

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-ethyl-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-ethyl-4-methylbenzamide (CID 24821916) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-ethyl-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-ethyl-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-ethyl-4-methylbenzamide is CCNC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1.
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-ethyl-4-methylbenzamide?
The InChIKey is CYTVPFXEQNGQQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H36N8O/c1-7-25-19(32)16-9-8-15(2)18(12-16)27-21-28-20(26-17-10-11-24-13-17)29-22(30-21)31(6)14-23(3,4)5/h8-9,12,17,24H,7,10-11,13-14H2,1-6H3,(H,25,32)(H2,26,27,28,29,30)/t17-/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-ethyl-4-methylbenzamide?
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-ethyl-4-methylbenzamide has a molecular weight of 440.60 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-ethyl-4-methylbenzamide is sourced from PubChem (CID 24821916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).