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

C38H48N10O9S2 — CID 135898944

IUPAC4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN(CCO)S(=O)(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)ccc3OCC)nc12
InChIInChI=1S/C38H48N10O9S2/c1-7-11-27-31-33(46(5)44-27)37(50)42-35(40-31)25-21-23(13-15-29(25)56-9-3)58(52,53)39-17-18-48(19-20-49)59(54,55)24-14-16-30(57-10-4)26(22-24)36-41-32-28(12-8-2)45-47(6)34(32)38(51)43-36/h13-16,21-22,39,49H,7-12,17-20H2,1-6H3,(H,40,42,50)(H,41,43,51)
InChIKeyAJISGWJLGWPVBR-UHFFFAOYSA-N
MW853.00 g/mol
LogP2.62
Rot. Bonds19

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

4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (PubChem CID 135898944) has the molecular formula C38H48N10O9S2 and a molecular weight of 853.00 g/mol. Its IUPAC name is 4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
PubChem CID135898944
Molecular FormulaC38H48N10O9S2
Molecular Weight853.00 g/mol
Exact Mass852.30
IUPAC Name4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN(CCO)S(=O)(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)ccc3OCC)nc12
InChIInChI=1S/C38H48N10O9S2/c1-7-11-27-31-33(46(5)44-27)37(50)42-35(40-31)25-21-23(13-15-29(25)56-9-3)58(52,53)39-17-18-48(19-20-49)59(54,55)24-14-16-30(57-10-4)26(22-24)36-41-32-28(12-8-2)45-47(6)34(32)38(51)43-36/h13-16,21-22,39,49H,7-12,17-20H2,1-6H3,(H,40,42,50)(H,41,43,51)
InChIKeyAJISGWJLGWPVBR-UHFFFAOYSA-N
XLogP2.62
TPSA249.38 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.00
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (CID 135898944) is 4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN(CCO)S(=O)(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)ccc3OCC)nc12.
What is the InChIKey of 4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The InChIKey is AJISGWJLGWPVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N10O9S2/c1-7-11-27-31-33(46(5)44-27)37(50)42-35(40-31)25-21-23(13-15-29(25)56-9-3)58(52,53)39-17-18-48(19-20-49)59(54,55)24-14-16-30(57-10-4)26(22-24)36-41-32-28(12-8-2)45-47(6)34(32)38(51)43-36/h13-16,21-22,39,49H,7-12,17-20H2,1-6H3,(H,40,42,50)(H,41,43,51).
What are the key properties of 4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 853.00 g/mol, XLogP of 2.62, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-(2-hydroxyethyl)amino]ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 135898944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).