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

C28H31F3N6O4S — CID 135898924

IUPAC5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-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(c5cccc(C(F)(F)F)c5)CC4)ccc3OCC)nc12
InChIInChI=1S/C28H31F3N6O4S/c1-4-7-22-24-25(35(3)34-22)27(38)33-26(32-24)21-17-20(10-11-23(21)41-5-2)42(39,40)37-14-12-36(13-15-37)19-9-6-8-18(16-19)28(29,30)31/h6,8-11,16-17H,4-5,7,12-15H2,1-3H3,(H,32,33,38)
InChIKeyLKVNINIGUXSVFY-UHFFFAOYSA-N
MW604.66 g/mol
LogP4.20
Rot. Bonds8

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

5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135898924) has the molecular formula C28H31F3N6O4S and a molecular weight of 604.66 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135898924
Molecular FormulaC28H31F3N6O4S
Molecular Weight604.66 g/mol
Exact Mass604.21
IUPAC Name5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-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(c5cccc(C(F)(F)F)c5)CC4)ccc3OCC)nc12
InChIInChI=1S/C28H31F3N6O4S/c1-4-7-22-24-25(35(3)34-22)27(38)33-26(32-24)21-17-20(10-11-23(21)41-5-2)42(39,40)37-14-12-36(13-15-37)19-9-6-8-18(16-19)28(29,30)31/h6,8-11,16-17H,4-5,7,12-15H2,1-3H3,(H,32,33,38)
InChIKeyLKVNINIGUXSVFY-UHFFFAOYSA-N
XLogP4.20
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135898924) is 5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-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(c5cccc(C(F)(F)F)c5)CC4)ccc3OCC)nc12.
What is the InChIKey of 5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LKVNINIGUXSVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4S/c1-4-7-22-24-25(35(3)34-22)27(38)33-26(32-24)21-17-20(10-11-23(21)41-5-2)42(39,40)37-14-12-36(13-15-37)19-9-6-8-18(16-19)28(29,30)31/h6,8-11,16-17H,4-5,7,12-15H2,1-3H3,(H,32,33,38).
What are the key properties of 5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 604.66 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135898924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).