2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid

C21H28N6O6S — CID 135898943

IUPAC2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNCC(=O)O)ccc3OCC)nc12
InChIInChI=1S/C21H28N6O6S/c1-4-6-15-18-19(27(3)26-15)21(30)25-20(24-18)14-11-13(7-8-16(14)33-5-2)34(31,32)23-10-9-22-12-17(28)29/h7-8,11,22-23H,4-6,9-10,12H2,1-3H3,(H,28,29)(H,24,25,30)
InChIKeyVYGGZLJSPLCCEP-UHFFFAOYSA-N
MW492.56 g/mol
LogP0.63
Rot. Bonds12

About 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid

2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid (PubChem CID 135898943) has the molecular formula C21H28N6O6S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid
PubChem CID135898943
Molecular FormulaC21H28N6O6S
Molecular Weight492.56 g/mol
Exact Mass492.18
IUPAC Name2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNCC(=O)O)ccc3OCC)nc12
InChIInChI=1S/C21H28N6O6S/c1-4-6-15-18-19(27(3)26-15)21(30)25-20(24-18)14-11-13(7-8-16(14)33-5-2)34(31,32)23-10-9-22-12-17(28)29/h7-8,11,22-23H,4-6,9-10,12H2,1-3H3,(H,28,29)(H,24,25,30)
InChIKeyVYGGZLJSPLCCEP-UHFFFAOYSA-N
XLogP0.63
TPSA168.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid?
The IUPAC name of 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid (CID 135898943) is 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNCC(=O)O)ccc3OCC)nc12.
What is the InChIKey of 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid?
The InChIKey is VYGGZLJSPLCCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O6S/c1-4-6-15-18-19(27(3)26-15)21(30)25-20(24-18)14-11-13(7-8-16(14)33-5-2)34(31,32)23-10-9-22-12-17(28)29/h7-8,11,22-23H,4-6,9-10,12H2,1-3H3,(H,28,29)(H,24,25,30).
What are the key properties of 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid?
2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid has a molecular weight of 492.56 g/mol, XLogP of 0.63, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethylamino]acetic acid is sourced from PubChem (CID 135898943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).