1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one

C22H28N6O2S — CID 35757284

IUPAC1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCn1c(N2CCN(C(=O)CSc3ccccc3)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C22H28N6O2S/c1-4-10-28-21(30)20-19(16(2)24-25(20)3)23-22(28)27-13-11-26(12-14-27)18(29)15-31-17-8-6-5-7-9-17/h5-9H,4,10-15H2,1-3H3
InChIKeySQFJPYIZCYROQT-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.29
Rot. Bonds6

About 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one

1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 35757284) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID35757284
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCn1c(N2CCN(C(=O)CSc3ccccc3)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C22H28N6O2S/c1-4-10-28-21(30)20-19(16(2)24-25(20)3)23-22(28)27-13-11-26(12-14-27)18(29)15-31-17-8-6-5-7-9-17/h5-9H,4,10-15H2,1-3H3
InChIKeySQFJPYIZCYROQT-UHFFFAOYSA-N
XLogP2.29
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757264
5-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-1,3-dimethyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35758380
5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757289
4-(6-ethyl-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 35757170
6-ethyl-1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 35757176
6-ethyl-1,3-dimethyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 35757143
5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757152
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
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
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757216
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one (CID 35757284) is 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one is CCCn1c(N2CCN(C(=O)CSc3ccccc3)CC2)nc2c(C)nn(C)c2c1=O.
What is the InChIKey of 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SQFJPYIZCYROQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-4-10-28-21(30)20-19(16(2)24-25(20)3)23-22(28)27-13-11-26(12-14-27)18(29)15-31-17-8-6-5-7-9-17/h5-9H,4,10-15H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 440.57 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 35757284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).