5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine

C26H40N6O3S — CID 142658198

IUPAC5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine
SMILESCCCC1=C2NC(c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCCC(C)C)=NC=C2N(C)N1
InChIInChI=1S/C26H40N6O3S/c1-6-8-22-25-23(30(5)29-22)18-27-26(28-25)21-17-20(9-10-24(21)35-16-11-19(3)4)36(33,34)32-14-12-31(7-2)13-15-32/h9-10,17-19,29H,6-8,11-16H2,1-5H3,(H,27,28)
InChIKeyKWNDJMRQBCUQQF-UHFFFAOYSA-N
MW516.71 g/mol
LogP3.09
Rot. Bonds10

About 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine

5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine (PubChem CID 142658198) has the molecular formula C26H40N6O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine
PubChem CID142658198
Molecular FormulaC26H40N6O3S
Molecular Weight516.71 g/mol
Exact Mass516.29
IUPAC Name5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine
SMILESCCCC1=C2NC(c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCCC(C)C)=NC=C2N(C)N1
InChIInChI=1S/C26H40N6O3S/c1-6-8-22-25-23(30(5)29-22)18-27-26(28-25)21-17-20(9-10-24(21)35-16-11-19(3)4)36(33,34)32-14-12-31(7-2)13-15-32/h9-10,17-19,29H,6-8,11-16H2,1-5H3,(H,27,28)
InChIKeyKWNDJMRQBCUQQF-UHFFFAOYSA-N
XLogP3.09
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine
CID 142658200
2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
5-(4-ethylpiperazin-1-yl)sulfonyl-2-methoxyaniline
CID 29040961
5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one
CID 150451467
1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
CID 16645261
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one
CID 137028735
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-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10230401
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
2-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
CID 90937483

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine?
The IUPAC name of 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine (CID 142658198) is 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine is CCCC1=C2NC(c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCCC(C)C)=NC=C2N(C)N1.
What is the InChIKey of 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine?
The InChIKey is KWNDJMRQBCUQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O3S/c1-6-8-22-25-23(30(5)29-22)18-27-26(28-25)21-17-20(9-10-24(21)35-16-11-19(3)4)36(33,34)32-14-12-31(7-2)13-15-32/h9-10,17-19,29H,6-8,11-16H2,1-5H3,(H,27,28).
What are the key properties of 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine?
5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine has a molecular weight of 516.71 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-(3-methylbutoxy)phenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 142658198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).