5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid

C30H44N6O9S — CID 158459752

IUPAC5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid
SMILESCCC(O)(CC(=O)O)OC=O.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4C[C@@H](C)N(C)[C@@H](C)C4)ccc3OCC)nc12
InChIInChI=1S/C24H34N6O4S.C6H10O5/c1-7-9-19-21-22(29(6)27-19)24(31)26-23(25-21)18-12-17(10-11-20(18)34-8-2)35(32,33)30-13-15(3)28(5)16(4)14-30;1-2-6(10,11-4-7)3-5(8)9/h10-12,15-16H,7-9,13-14H2,1-6H3,(H,25,26,31);4,10H,2-3H2,1H3,(H,8,9)/t15-,16+;
InChIKeyHFAGGCQVVIQVMD-FAESNJTISA-N
MW664.78 g/mol
LogP2.12
Rot. Bonds12

About 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid

5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid (PubChem CID 158459752) has the molecular formula C30H44N6O9S and a molecular weight of 664.78 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid
PubChem CID158459752
Molecular FormulaC30H44N6O9S
Molecular Weight664.78 g/mol
Exact Mass664.29
IUPAC Name5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid
SMILESCCC(O)(CC(=O)O)OC=O.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4C[C@@H](C)N(C)[C@@H](C)C4)ccc3OCC)nc12
InChIInChI=1S/C24H34N6O4S.C6H10O5/c1-7-9-19-21-22(29(6)27-19)24(31)26-23(25-21)18-12-17(10-11-20(18)34-8-2)35(32,33)30-13-15(3)28(5)16(4)14-30;1-2-6(10,11-4-7)3-5(8)9/h10-12,15-16H,7-9,13-14H2,1-6H3,(H,25,26,31);4,10H,2-3H2,1H3,(H,8,9)/t15-,16+;
InChIKeyHFAGGCQVVIQVMD-FAESNJTISA-N
XLogP2.12
TPSA197.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylazetidin-3-yl]propyl hexanoate
CID 167703728
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;2-hydroxypropanoic acid
CID 135474472
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
5-[2-ethoxy-5-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135949536
1-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]propane-1,2-dione
CID 162360816
5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 146634983
3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid
CID 175339662
propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate
CID 135566614

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid?
The IUPAC name of 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid (CID 158459752) is 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid.
What is the SMILES notation for 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid?
The canonical SMILES for 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid is CCC(O)(CC(=O)O)OC=O.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4C[C@@H](C)N(C)[C@@H](C)C4)ccc3OCC)nc12.
What is the InChIKey of 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid?
The InChIKey is HFAGGCQVVIQVMD-FAESNJTISA-N. The full InChI is InChI=1S/C24H34N6O4S.C6H10O5/c1-7-9-19-21-22(29(6)27-19)24(31)26-23(25-21)18-12-17(10-11-20(18)34-8-2)35(32,33)30-13-15(3)28(5)16(4)14-30;1-2-6(10,11-4-7)3-5(8)9/h10-12,15-16H,7-9,13-14H2,1-6H3,(H,25,26,31);4,10H,2-3H2,1H3,(H,8,9)/t15-,16+;.
What are the key properties of 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid?
5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid has a molecular weight of 664.78 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;3-formyloxy-3-hydroxypentanoic acid is sourced from PubChem (CID 158459752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).