3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane

C22H36N8O — CID 162183007

IUPAC3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane
SMILESC.Cc1ccc(C(N)=O)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H32N8O.CH4/c1-13-6-7-14(17(22)30)10-16(13)25-19-26-18(24-15-8-9-23-11-15)27-20(28-19)29(5)12-21(2,3)4;/h6-7,10,15,23H,8-9,11-12H2,1-5H3,(H2,22,30)(H2,24,25,26,27,28);1H4/t15-;/m1./s1
InChIKeyZPHGIUJIJVWUIO-XFULWGLBSA-N
MW428.59 g/mol
LogP2.91
Rot. Bonds7

About 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane (PubChem CID 162183007) has the molecular formula C22H36N8O and a molecular weight of 428.59 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane.

Molecular Properties

Compound Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane
PubChem CID162183007
Molecular FormulaC22H36N8O
Molecular Weight428.59 g/mol
Exact Mass428.30
IUPAC Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane
SMILESC.Cc1ccc(C(N)=O)cc1Nc1nc(N[C@@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H32N8O.CH4/c1-13-6-7-14(17(22)30)10-16(13)25-19-26-18(24-15-8-9-23-11-15)27-20(28-19)29(5)12-21(2,3)4;/h6-7,10,15,23H,8-9,11-12H2,1-5H3,(H2,22,30)(H2,24,25,26,27,28);1H4/t15-;/m1./s1
InChIKeyZPHGIUJIJVWUIO-XFULWGLBSA-N
XLogP2.91
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane?
The IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane (CID 162183007) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane.
What is the SMILES notation for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane?
The canonical SMILES for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane is C.Cc1ccc(C(N)=O)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-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane?
The InChIKey is ZPHGIUJIJVWUIO-XFULWGLBSA-N. The full InChI is InChI=1S/C21H32N8O.CH4/c1-13-6-7-14(17(22)30)10-16(13)25-19-26-18(24-15-8-9-23-11-15)27-20(28-19)29(5)12-21(2,3)4;/h6-7,10,15,23H,8-9,11-12H2,1-5H3,(H2,22,30)(H2,24,25,26,27,28);1H4/t15-;/m1./s1.
What are the key properties of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane?
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane has a molecular weight of 428.59 g/mol, XLogP of 2.91, 7 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-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane is sourced from PubChem (CID 162183007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).