[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone

C21H29N9O4S — CID 171744678

IUPAC[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCCC(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C21H29N9O4S/c1-3-14(2)35(32,33)28-11-9-27(10-12-28)18(31)15-6-4-8-29(15)20-24-19(22)30-21(25-20)23-17(26-30)16-7-5-13-34-16/h5,7,13-15H,3-4,6,8-12H2,1-2H3,(H2,22,23,24,25,26)/t14?,15-/m0/s1
InChIKeyPZEMCGWPHFJSOC-LOACHALJSA-N
MW503.59 g/mol
LogP0.60
Rot. Bonds6

About [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone

[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 171744678) has the molecular formula C21H29N9O4S and a molecular weight of 503.59 g/mol. Its IUPAC name is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID171744678
Molecular FormulaC21H29N9O4S
Molecular Weight503.59 g/mol
Exact Mass503.21
IUPAC Name[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCCC(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C21H29N9O4S/c1-3-14(2)35(32,33)28-11-9-27(10-12-28)18(31)15-6-4-8-29(15)20-24-19(22)30-21(25-20)23-17(26-30)16-7-5-13-34-16/h5,7,13-15H,3-4,6,8-12H2,1-2H3,(H2,22,23,24,25,26)/t14?,15-/m0/s1
InChIKeyPZEMCGWPHFJSOC-LOACHALJSA-N
XLogP0.60
TPSA156.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone (CID 171744678) is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone is CCC(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1.
What is the InChIKey of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is PZEMCGWPHFJSOC-LOACHALJSA-N. The full InChI is InChI=1S/C21H29N9O4S/c1-3-14(2)35(32,33)28-11-9-27(10-12-28)18(31)15-6-4-8-29(15)20-24-19(22)30-21(25-20)23-17(26-30)16-7-5-13-34-16/h5,7,13-15H,3-4,6,8-12H2,1-2H3,(H2,22,23,24,25,26)/t14?,15-/m0/s1.
What are the key properties of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone?
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 503.59 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-butan-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 171744678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).