5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

C25H35N5O5S — CID 142170296

IUPAC5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(CCC)n(CCN3CCOCC3)nc2c(=O)[nH]1
InChIInChI=1S/C25H35N5O5S/c1-4-6-14-35-21-9-8-18(36(3,32)33)17-19(21)24-26-22-20(7-5-2)30(28-23(22)25(31)27-24)11-10-29-12-15-34-16-13-29/h8-9,17H,4-7,10-16H2,1-3H3,(H,26,27,31)
InChIKeyJUSOZBPQYDSJHD-UHFFFAOYSA-N
MW517.65 g/mol
LogP2.65
Rot. Bonds11

About 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 142170296) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID142170296
Molecular FormulaC25H35N5O5S
Molecular Weight517.65 g/mol
Exact Mass517.24
IUPAC Name5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(CCC)n(CCN3CCOCC3)nc2c(=O)[nH]1
InChIInChI=1S/C25H35N5O5S/c1-4-6-14-35-21-9-8-18(36(3,32)33)17-19(21)24-26-22-20(7-5-2)30(28-23(22)25(31)27-24)11-10-29-12-15-34-16-13-29/h8-9,17H,4-7,10-16H2,1-3H3,(H,26,27,31)
InChIKeyJUSOZBPQYDSJHD-UHFFFAOYSA-N
XLogP2.65
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 151273748
5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 142170300
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
N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135771974
4-[(2-butoxy-5-methylsulfonylbenzoyl)amino]-5-ethyl-1-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 23503189
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
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
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 161119515
3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135532871
1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 150533561

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 142170296) is 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(CCC)n(CCN3CCOCC3)nc2c(=O)[nH]1.
What is the InChIKey of 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is JUSOZBPQYDSJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-4-6-14-35-21-9-8-18(36(3,32)33)17-19(21)24-26-22-20(7-5-2)30(28-23(22)25(31)27-24)11-10-29-12-15-34-16-13-29/h8-9,17H,4-7,10-16H2,1-3H3,(H,26,27,31).
What are the key properties of 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 517.65 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 142170296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).