[(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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone

C22H31N9O4 — CID 171744737

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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone
SMILESCOCCOCCN1CCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C22H31N9O4/c1-33-14-15-34-13-11-28-7-9-29(10-8-28)19(32)16-4-2-6-30(16)21-25-20(23)31-22(26-21)24-18(27-31)17-5-3-12-35-17/h3,5,12,16H,2,4,6-11,13-15H2,1H3,(H2,23,24,25,26,27)/t16-/m0/s1
InChIKeyGQKCHWNHORKHSO-INIZCTEOSA-N
MW485.55 g/mol
LogP0.14
Rot. Bonds9

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-[2-(2-methoxyethoxy)ethyl]piperazin-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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 171744737) has the molecular formula C22H31N9O4 and a molecular weight of 485.55 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-[2-(2-methoxyethoxy)ethyl]piperazin-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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone
PubChem CID171744737
Molecular FormulaC22H31N9O4
Molecular Weight485.55 g/mol
Exact Mass485.25
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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone
SMILESCOCCOCCN1CCN(C(=O)[C@@H]2CCCN2c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C22H31N9O4/c1-33-14-15-34-13-11-28-7-9-29(10-8-28)19(32)16-4-2-6-30(16)21-25-20(23)31-22(26-21)24-18(27-31)17-5-3-12-35-17/h3,5,12,16H,2,4,6-11,13-15H2,1H3,(H2,23,24,25,26,27)/t16-/m0/s1
InChIKeyGQKCHWNHORKHSO-INIZCTEOSA-N
XLogP0.14
TPSA140.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[2-(2-methoxyethoxy)ethyl]piperazin-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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone (CID 171744737) 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-[2-(2-methoxyethoxy)ethyl]piperazin-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-[2-(2-methoxyethoxy)ethyl]piperazin-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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone is COCCOCCN1CCN(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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is GQKCHWNHORKHSO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N9O4/c1-33-14-15-34-13-11-28-7-9-29(10-8-28)19(32)16-4-2-6-30(16)21-25-20(23)31-22(26-21)24-18(27-31)17-5-3-12-35-17/h3,5,12,16H,2,4,6-11,13-15H2,1H3,(H2,23,24,25,26,27)/t16-/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-[2-(2-methoxyethoxy)ethyl]piperazin-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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 485.55 g/mol, XLogP of 0.14, 9 rotatable bonds, 1 hydrogen bond donors, and 12 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-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 171744737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).