5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C25H34N6O4 — CID 169441512

IUPAC5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILES[2H]C([2H])(O)C([2H])([2H])N1CCN(CC(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C25H34N6O4/c1-4-6-19-22-23(29(3)28-19)25(34)27-24(26-22)18-15-17(7-8-21(18)35-5-2)20(33)16-31-11-9-30(10-12-31)13-14-32/h7-8,15,32H,4-6,9-14,16H2,1-3H3,(H,26,27,34)/i13D2,14D2
InChIKeyRZVZQPAGIOECPK-RYIWKTDQSA-N
MW486.61 g/mol
LogP1.47
Rot. Bonds10

About 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 169441512) has the molecular formula C25H34N6O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID169441512
Molecular FormulaC25H34N6O4
Molecular Weight486.61 g/mol
Exact Mass486.29
IUPAC Name5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILES[2H]C([2H])(O)C([2H])([2H])N1CCN(CC(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C25H34N6O4/c1-4-6-19-22-23(29(3)28-19)25(34)27-24(26-22)18-15-17(7-8-21(18)35-5-2)20(33)16-31-11-9-30(10-12-31)13-14-32/h7-8,15,32H,4-6,9-14,16H2,1-3H3,(H,26,27,34)/i13D2,14D2
InChIKeyRZVZQPAGIOECPK-RYIWKTDQSA-N
XLogP1.47
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155668789
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
5-[2-ethoxy-5-(2-morpholin-4-ylacetyl)phenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135721192
5-[5-(1,2-dihydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139032845
5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclopropanecarbonyl]azanium
CID 145129184
5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154631340
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide
CID 137143394
3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide
CID 136645447
4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide
CID 136985293

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 169441512) is 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is [2H]C([2H])(O)C([2H])([2H])N1CCN(CC(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)CC1.
What is the InChIKey of 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RZVZQPAGIOECPK-RYIWKTDQSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-4-6-19-22-23(29(3)28-19)25(34)27-24(26-22)18-15-17(7-8-21(18)35-5-2)20(33)16-31-11-9-30(10-12-31)13-14-32/h7-8,15,32H,4-6,9-14,16H2,1-3H3,(H,26,27,34)/i13D2,14D2.
What are the key properties of 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 486.61 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 169441512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).