1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

C23H22N6O3S — CID 1452185

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccccc1-n1ncc2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)ncnc21
InChIInChI=1S/C23H22N6O3S/c1-16-5-2-3-6-18(16)29-21-17(13-26-29)22(25-15-24-21)33-14-20(30)27-8-10-28(11-9-27)23(31)19-7-4-12-32-19/h2-7,12-13,15H,8-11,14H2,1H3
InChIKeyZAFDURYQAMXZLJ-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 1452185) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID1452185
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccccc1-n1ncc2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)ncnc21
InChIInChI=1S/C23H22N6O3S/c1-16-5-2-3-6-18(16)29-21-17(13-26-29)22(25-15-24-21)33-14-20(30)27-8-10-28(11-9-27)23(31)19-7-4-12-32-19/h2-7,12-13,15H,8-11,14H2,1H3
InChIKeyZAFDURYQAMXZLJ-UHFFFAOYSA-N
XLogP2.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1445221
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1445395
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29434803
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24567807
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23966626
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1173306
N-(2,6-diethylphenyl)-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445232
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 7199993
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2382804
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18561783
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 23942183

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 1452185) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is Cc1ccccc1-n1ncc2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)ncnc21.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is ZAFDURYQAMXZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-16-5-2-3-6-18(16)29-21-17(13-26-29)22(25-15-24-21)33-14-20(30)27-8-10-28(11-9-27)23(31)19-7-4-12-32-19/h2-7,12-13,15H,8-11,14H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 462.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 1452185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).