3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

C29H37N7O4S — CID 135548000

IUPAC3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
InChIInChI=1S/C29H37N7O4S/c1-4-13-34-14-16-35(17-15-34)41(38,39)22-10-11-25(40-18-5-2)23(19-22)28-31-26-24(6-3)36(33-27(26)29(37)32-28)20-21-9-7-8-12-30-21/h7-12,19H,4-6,13-18,20H2,1-3H3,(H,31,32,37)
InChIKeyJUNNSUGVMITQGD-UHFFFAOYSA-N
MW579.73 g/mol
LogP3.30
Rot. Bonds11

About 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135548000) has the molecular formula C29H37N7O4S and a molecular weight of 579.73 g/mol. Its IUPAC name is 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135548000
Molecular FormulaC29H37N7O4S
Molecular Weight579.73 g/mol
Exact Mass579.26
IUPAC Name3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
InChIInChI=1S/C29H37N7O4S/c1-4-13-34-14-16-35(17-15-34)41(38,39)22-10-11-25(40-18-5-2)23(19-22)28-31-26-24(6-3)36(33-27(26)29(37)32-28)20-21-9-7-8-12-30-21/h7-12,19H,4-6,13-18,20H2,1-3H3,(H,31,32,37)
InChIKeyJUNNSUGVMITQGD-UHFFFAOYSA-N
XLogP3.30
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135987361
4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one
CID 142103168
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139983349
5-[5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]sulfonyl-2-ethoxy-3-pyridinyl]-3-propyl-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135529109
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135740120
5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 142170296
2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 142477635
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 139983345
2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride
CID 142642403
5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxy-3-pyridinyl]-3-pyridin-3-yl-2-(pyrimidin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135431037
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135548000) is 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)N2CCN(CCC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1.
What is the InChIKey of 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is JUNNSUGVMITQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4S/c1-4-13-34-14-16-35(17-15-34)41(38,39)22-10-11-25(40-18-5-2)23(19-22)28-31-26-24(6-3)36(33-27(26)29(37)32-28)20-21-9-7-8-12-30-21/h7-12,19H,4-6,13-18,20H2,1-3H3,(H,31,32,37).
What are the key properties of 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 579.73 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135548000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).