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

C38H46N10O10S2 — CID 135898912

IUPAC2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN(CC(=O)O)S(=O)(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)ccc3OCC)nc12
InChIInChI=1S/C38H46N10O10S2/c1-7-11-26-31-33(46(5)44-26)37(51)42-35(40-31)24-19-22(13-15-28(24)57-9-3)59(53,54)39-17-18-48(21-30(49)50)60(55,56)23-14-16-29(58-10-4)25(20-23)36-41-32-27(12-8-2)45-47(6)34(32)38(52)43-36/h13-16,19-20,39H,7-12,17-18,21H2,1-6H3,(H,49,50)(H,40,42,51)(H,41,43,52)
InChIKeyJUYYXJDMZAMIRV-UHFFFAOYSA-N
MW866.98 g/mol
LogP2.72
Rot. Bonds19

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

2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid (PubChem CID 135898912) has the molecular formula C38H46N10O10S2 and a molecular weight of 866.98 g/mol. Its IUPAC name is 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid
PubChem CID135898912
Molecular FormulaC38H46N10O10S2
Molecular Weight866.98 g/mol
Exact Mass866.28
IUPAC Name2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN(CC(=O)O)S(=O)(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)ccc3OCC)nc12
InChIInChI=1S/C38H46N10O10S2/c1-7-11-26-31-33(46(5)44-26)37(51)42-35(40-31)24-19-22(13-15-28(24)57-9-3)59(53,54)39-17-18-48(21-30(49)50)60(55,56)23-14-16-29(58-10-4)25(20-23)36-41-32-27(12-8-2)45-47(6)34(32)38(52)43-36/h13-16,19-20,39H,7-12,17-18,21H2,1-6H3,(H,49,50)(H,40,42,51)(H,41,43,52)
InChIKeyJUYYXJDMZAMIRV-UHFFFAOYSA-N
XLogP2.72
TPSA266.45 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.98
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid (CID 135898912) is 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN(CC(=O)O)S(=O)(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)ccc3OCC)nc12.
What is the InChIKey of 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid?
The InChIKey is JUYYXJDMZAMIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N10O10S2/c1-7-11-26-31-33(46(5)44-26)37(51)42-35(40-31)24-19-22(13-15-28(24)57-9-3)59(53,54)39-17-18-48(21-30(49)50)60(55,56)23-14-16-29(58-10-4)25(20-23)36-41-32-27(12-8-2)45-47(6)34(32)38(52)43-36/h13-16,19-20,39H,7-12,17-18,21H2,1-6H3,(H,49,50)(H,40,42,51)(H,41,43,52).
What are the key properties of 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid?
2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid has a molecular weight of 866.98 g/mol, XLogP of 2.72, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 135898912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).