5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C38H46N10O8S2 — CID 135564618

IUPAC5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(S(=O)(=O)c5ccc(OCC)c(-c6nc7c(CCC)nn(C)c7c(=O)[nH]6)c5)CC4)ccc3OCC)nc12
InChIInChI=1S/C38H46N10O8S2/c1-7-11-27-31-33(45(5)43-27)37(49)41-35(39-31)25-21-23(13-15-29(25)55-9-3)57(51,52)47-17-19-48(20-18-47)58(53,54)24-14-16-30(56-10-4)26(22-24)36-40-32-28(12-8-2)44-46(6)34(32)38(50)42-36/h13-16,21-22H,7-12,17-20H2,1-6H3,(H,39,41,49)(H,40,42,50)
InChIKeyOPIJAYPVGDPKAA-UHFFFAOYSA-N
MW834.98 g/mol
LogP3.36
Rot. Bonds14

About 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135564618) has the molecular formula C38H46N10O8S2 and a molecular weight of 834.98 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135564618
Molecular FormulaC38H46N10O8S2
Molecular Weight834.98 g/mol
Exact Mass834.29
IUPAC Name5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(S(=O)(=O)c5ccc(OCC)c(-c6nc7c(CCC)nn(C)c7c(=O)[nH]6)c5)CC4)ccc3OCC)nc12
InChIInChI=1S/C38H46N10O8S2/c1-7-11-27-31-33(45(5)43-27)37(49)41-35(39-31)25-21-23(13-15-29(25)55-9-3)57(51,52)47-17-19-48(20-18-47)58(53,54)24-14-16-30(56-10-4)26(22-24)36-40-32-28(12-8-2)44-46(6)34(32)38(50)42-36/h13-16,21-22H,7-12,17-20H2,1-6H3,(H,39,41,49)(H,40,42,50)
InChIKeyOPIJAYPVGDPKAA-UHFFFAOYSA-N
XLogP3.36
TPSA220.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.98
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

Sildenafil
CID 135398744
Sildenafil Citrate
CID 135413523
Udenafil
CID 135413547
3-Ethyl-5-(5-((4-ethylpiperazin-1-yl)sulfonyl)-2-propoxyphenyl)-2-(pyridin-2-ylmethyl)-2,6-dihydro-7H-pyrazolo(4,3-d)pyrimidin-7-one
CID 135430996
Desmethylsildenafil
CID 135455980
Lodenafil
CID 135452901
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide
CID 135447056
Homosildenafil
CID 135565273
UK-150564
CID 135539056
Propan-2-Yl {[4-Ethoxy-3-(1-Methyl-7-Oxo-3-Propyl-6,7-Dihydro-1h-Pyrazolo[4,3-D]pyrimidin-5-Yl)phenyl]sulfonyl}carbamate
CID 135566614
{1-[3-(1-Methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxy-benzenesulfonyl]-piperidin-4-ylmethyl}-phosphonic acid monoethyl ester
CID 135506388
5-[5-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136044186

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135564618) is 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(S(=O)(=O)c5ccc(OCC)c(-c6nc7c(CCC)nn(C)c7c(=O)[nH]6)c5)CC4)ccc3OCC)nc12.
What is the InChIKey of 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OPIJAYPVGDPKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N10O8S2/c1-7-11-27-31-33(45(5)43-27)37(49)41-35(39-31)25-21-23(13-15-29(25)55-9-3)57(51,52)47-17-19-48(20-18-47)58(53,54)24-14-16-30(56-10-4)26(22-24)36-40-32-28(12-8-2)44-46(6)34(32)38(50)42-36/h13-16,21-22H,7-12,17-20H2,1-6H3,(H,39,41,49)(H,40,42,50).
What are the key properties of 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 834.98 g/mol, XLogP of 3.36, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135564618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).