5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one

C22H26N6O4 — CID 35757193

IUPAC5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C22H26N6O4/c1-4-28-21(30)19-18(14(2)24-25(19)3)23-22(28)27-9-7-26(8-10-27)20(29)15-5-6-16-17(13-15)32-12-11-31-16/h5-6,13H,4,7-12H2,1-3H3
InChIKeyYOLCHAAQGOVMNT-UHFFFAOYSA-N
MW438.49 g/mol
LogP1.19
Rot. Bonds3

About 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one

5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 35757193) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID35757193
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C22H26N6O4/c1-4-28-21(30)19-18(14(2)24-25(19)3)23-22(28)27-9-7-26(8-10-27)20(29)15-5-6-16-17(13-15)32-12-11-31-16/h5-6,13H,4,7-12H2,1-3H3
InChIKeyYOLCHAAQGOVMNT-UHFFFAOYSA-N
XLogP1.19
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757289
6-ethyl-1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 35757176
5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757152
4-(6-ethyl-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 35757170
3-ethyl-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 35756594
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-3-propan-2-yl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 35756677
5-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-1,3-dimethyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35758380
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 138383559
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33368421
3-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53131490
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one (CID 35757193) is 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one is CCn1c(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)nc2c(C)nn(C)c2c1=O.
What is the InChIKey of 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YOLCHAAQGOVMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-4-28-21(30)19-18(14(2)24-25(19)3)23-22(28)27-9-7-26(8-10-27)20(29)15-5-6-16-17(13-15)32-12-11-31-16/h5-6,13H,4,7-12H2,1-3H3.
What are the key properties of 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 438.49 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 35757193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).