1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide

C23H25N11O3 — CID 171744785

IUPAC1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCC(C(=O)Nc3cnccn3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H25N11O3/c24-21-29-22(30-23-28-18(31-34(21)23)16-4-2-12-37-16)33-9-1-3-15(33)20(36)32-10-5-14(6-11-32)19(35)27-17-13-25-7-8-26-17/h2,4,7-8,12-15H,1,3,5-6,9-11H2,(H,26,27,35)(H2,24,28,29,30,31)/t15-/m0/s1
InChIKeyPPSCZBJYTSWLCQ-HNNXBMFYSA-N
MW503.53 g/mol
LogP1.00
Rot. Bonds5

About 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide

1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide (PubChem CID 171744785) has the molecular formula C23H25N11O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide
PubChem CID171744785
Molecular FormulaC23H25N11O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCC(C(=O)Nc3cnccn3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H25N11O3/c24-21-29-22(30-23-28-18(31-34(21)23)16-4-2-12-37-16)33-9-1-3-15(33)20(36)32-10-5-14(6-11-32)19(35)27-17-13-25-7-8-26-17/h2,4,7-8,12-15H,1,3,5-6,9-11H2,(H,26,27,35)(H2,24,28,29,30,31)/t15-/m0/s1
InChIKeyPPSCZBJYTSWLCQ-HNNXBMFYSA-N
XLogP1.00
TPSA173.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide (CID 171744785) is 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide is Nc1nc(N2CCC[C@H]2C(=O)N2CCC(C(=O)Nc3cnccn3)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide?
The InChIKey is PPSCZBJYTSWLCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N11O3/c24-21-29-22(30-23-28-18(31-34(21)23)16-4-2-12-37-16)33-9-1-3-15(33)20(36)32-10-5-14(6-11-32)19(35)27-17-13-25-7-8-26-17/h2,4,7-8,12-15H,1,3,5-6,9-11H2,(H,26,27,35)(H2,24,28,29,30,31)/t15-/m0/s1.
What are the key properties of 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide?
1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 171744785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).