[(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-propan-2-ylsulfonylpiperazin-1-yl)methanone

C20H27N9O4S — CID 166085460

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-propan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C20H27N9O4S/c1-13(2)34(31,32)27-10-8-26(9-11-27)17(30)14-5-3-7-28(14)19-23-18(21)29-20(24-19)22-16(25-29)15-6-4-12-33-15/h4,6,12-14H,3,5,7-11H2,1-2H3,(H2,21,22,23,24,25)/t14-/m0/s1
InChIKeySKLZBXUKSIBUJM-AWEZNQCLSA-N
MW489.56 g/mol
LogP0.21
Rot. Bonds5

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-propan-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-propan-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 166085460) has the molecular formula C20H27N9O4S and a molecular weight of 489.56 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-propan-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-propan-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID166085460
Molecular FormulaC20H27N9O4S
Molecular Weight489.56 g/mol
Exact Mass489.19
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-propan-2-ylsulfonylpiperazin-1-yl)methanone
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C20H27N9O4S/c1-13(2)34(31,32)27-10-8-26(9-11-27)17(30)14-5-3-7-28(14)19-23-18(21)29-20(24-19)22-16(25-29)15-6-4-12-33-15/h4,6,12-14H,3,5,7-11H2,1-2H3,(H2,21,22,23,24,25)/t14-/m0/s1
InChIKeySKLZBXUKSIBUJM-AWEZNQCLSA-N
XLogP0.21
TPSA156.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 50.21
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-propan-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-propan-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-propan-2-ylsulfonylpiperazin-1-yl)methanone (CID 166085460) 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-propan-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-propan-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-propan-2-ylsulfonylpiperazin-1-yl)methanone is CC(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-propan-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is SKLZBXUKSIBUJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N9O4S/c1-13(2)34(31,32)27-10-8-26(9-11-27)17(30)14-5-3-7-28(14)19-23-18(21)29-20(24-19)22-16(25-29)15-6-4-12-33-15/h4,6,12-14H,3,5,7-11H2,1-2H3,(H2,21,22,23,24,25)/t14-/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-propan-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-propan-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 489.56 g/mol, XLogP of 0.21, 5 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-propan-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 166085460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).