N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide

C17H28N8O2S — CID 122254411

IUPACN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
SMILESCC(C)c1nc(S(=O)(=O)NCc2nc(N(C)C)nc(N3CCCC3)n2)cn1C
InChIInChI=1S/C17H28N8O2S/c1-12(2)15-21-14(11-24(15)5)28(26,27)18-10-13-19-16(23(3)4)22-17(20-13)25-8-6-7-9-25/h11-12,18H,6-10H2,1-5H3
InChIKeyYPYOOEFRPCJRDD-UHFFFAOYSA-N
MW408.53 g/mol
LogP0.87
Rot. Bonds7

About N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide

N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide (PubChem CID 122254411) has the molecular formula C17H28N8O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
PubChem CID122254411
Molecular FormulaC17H28N8O2S
Molecular Weight408.53 g/mol
Exact Mass408.21
IUPAC NameN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
SMILESCC(C)c1nc(S(=O)(=O)NCc2nc(N(C)C)nc(N3CCCC3)n2)cn1C
InChIInChI=1S/C17H28N8O2S/c1-12(2)15-21-14(11-24(15)5)28(26,27)18-10-13-19-16(23(3)4)22-17(20-13)25-8-6-7-9-25/h11-12,18H,6-10H2,1-5H3
InChIKeyYPYOOEFRPCJRDD-UHFFFAOYSA-N
XLogP0.87
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
The IUPAC name of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide (CID 122254411) is N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide is CC(C)c1nc(S(=O)(=O)NCc2nc(N(C)C)nc(N3CCCC3)n2)cn1C.
What is the InChIKey of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
The InChIKey is YPYOOEFRPCJRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O2S/c1-12(2)15-21-14(11-24(15)5)28(26,27)18-10-13-19-16(23(3)4)22-17(20-13)25-8-6-7-9-25/h11-12,18H,6-10H2,1-5H3.
What are the key properties of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide has a molecular weight of 408.53 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide is sourced from PubChem (CID 122254411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).