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

C21H32N8O — CID 20800534

IUPAC3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(NC2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H32N8O/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)
InChIKeyTYCZJOPELGAGHD-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.28
Rot. Bonds7

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

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (PubChem CID 20800534) has the molecular formula C21H32N8O and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
PubChem CID20800534
Molecular FormulaC21H32N8O
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(NC2CCNC2)nc(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H32N8O/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)
InChIKeyTYCZJOPELGAGHD-UHFFFAOYSA-N
XLogP2.28
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.28
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-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (CID 20800534) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1Nc1nc(NC2CCNC2)nc(N(C)CC(C)(C)C)n1.
What is the InChIKey of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
The InChIKey is TYCZJOPELGAGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O/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).
What are the key properties of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide has a molecular weight of 412.54 g/mol, XLogP of 2.28, 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-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 20800534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).