(7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one

C22H30N6O4S — CID 93481271

IUPAC(7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCC1=NN(C)[C@@H]2C(=O)N=C(c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)N=C12
InChIInChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14,20H,5-7,10-13H2,1-4H3/t20-/m0/s1
InChIKeyKYIZVGATHRLFFT-FQEVSTJZSA-N
MW474.59 g/mol
LogP1.22
Rot. Bonds7

About (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one

(7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 93481271) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name(7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID93481271
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name(7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCC1=NN(C)[C@@H]2C(=O)N=C(c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)N=C12
InChIInChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14,20H,5-7,10-13H2,1-4H3/t20-/m0/s1
InChIKeyKYIZVGATHRLFFT-FQEVSTJZSA-N
XLogP1.22
TPSA107.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-6-oxido-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 87356709
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
[(2S)-2-hydroxy-2-[1-[3-(5-methyl-4-oxo-7-propyl-4aH-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl] nitrate
CID 162678122
7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
CID 90972117
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine
CID 142658200
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
1-amino-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 154631360
butanedioic acid;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135545942
2-ethoxy-N'-hydroxy-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 58596086
(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one
CID 142183995
5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 56838471
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575

Frequently Asked Questions

What is the IUPAC name of (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one (CID 93481271) is (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one is CCCC1=NN(C)[C@@H]2C(=O)N=C(c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)N=C12.
What is the InChIKey of (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is KYIZVGATHRLFFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14,20H,5-7,10-13H2,1-4H3/t20-/m0/s1.
What are the key properties of (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one?
(7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 474.59 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 93481271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).