2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid

C15H22N8O4 — CID 136613444

IUPAC2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid
SMILESCNCCN(CC(=O)O)C(=O)Cn1ncc2c(=O)[nH]c(N=CN(C)C)nc21
InChIInChI=1S/C15H22N8O4/c1-16-4-5-22(8-12(25)26)11(24)7-23-13-10(6-18-23)14(27)20-15(19-13)17-9-21(2)3/h6,9,16H,4-5,7-8H2,1-3H3,(H,25,26)(H,19,20,27)
InChIKeyRURYVYLYBMSMCN-UHFFFAOYSA-N
MW378.39 g/mol
LogP-1.53
Rot. Bonds9

About 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid

2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid (PubChem CID 136613444) has the molecular formula C15H22N8O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid
PubChem CID136613444
Molecular FormulaC15H22N8O4
Molecular Weight378.39 g/mol
Exact Mass378.18
IUPAC Name2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid
SMILESCNCCN(CC(=O)O)C(=O)Cn1ncc2c(=O)[nH]c(N=CN(C)C)nc21
InChIInChI=1S/C15H22N8O4/c1-16-4-5-22(8-12(25)26)11(24)7-23-13-10(6-18-23)14(27)20-15(19-13)17-9-21(2)3/h6,9,16H,4-5,7-8H2,1-3H3,(H,25,26)(H,19,20,27)
InChIKeyRURYVYLYBMSMCN-UHFFFAOYSA-N
XLogP-1.53
TPSA148.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid (CID 136613444) is 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid is CNCCN(CC(=O)O)C(=O)Cn1ncc2c(=O)[nH]c(N=CN(C)C)nc21.
What is the InChIKey of 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid?
The InChIKey is RURYVYLYBMSMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N8O4/c1-16-4-5-22(8-12(25)26)11(24)7-23-13-10(6-18-23)14(27)20-15(19-13)17-9-21(2)3/h6,9,16H,4-5,7-8H2,1-3H3,(H,25,26)(H,19,20,27).
What are the key properties of 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid?
2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid has a molecular weight of 378.39 g/mol, XLogP of -1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]acetyl]-[2-(methylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 136613444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).