2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone

C25H28N8O2S — CID 42668344

IUPAC2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESNc1c2c(-c3cccs3)nc(N3CCN(CC(=O)N4CCOCC4)CC3)nc2nn1-c1ccccc1
InChIInChI=1S/C25H28N8O2S/c26-23-21-22(19-7-4-16-36-19)27-25(28-24(21)29-33(23)18-5-2-1-3-6-18)32-10-8-30(9-11-32)17-20(34)31-12-14-35-15-13-31/h1-7,16H,8-15,17,26H2
InChIKeyDNTKBMYXTYYRQO-UHFFFAOYSA-N
MW504.62 g/mol
LogP2.11
Rot. Bonds5

About 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 42668344) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID42668344
Molecular FormulaC25H28N8O2S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESNc1c2c(-c3cccs3)nc(N3CCN(CC(=O)N4CCOCC4)CC3)nc2nn1-c1ccccc1
InChIInChI=1S/C25H28N8O2S/c26-23-21-22(19-7-4-16-36-19)27-25(28-24(21)29-33(23)18-5-2-1-3-6-18)32-10-8-30(9-11-32)17-20(34)31-12-14-35-15-13-31/h1-7,16H,8-15,17,26H2
InChIKeyDNTKBMYXTYYRQO-UHFFFAOYSA-N
XLogP2.11
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 42668427
2-methyl-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668399
6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668390
2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 42668172
2-methyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808160
2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668396
4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669152
2-morpholin-4-yl-1-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 29484382
2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668393
4-(3-fluorophenyl)-2-(3-methylphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668905
1-morpholin-4-yl-2-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 30955766
1-morpholin-4-yl-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829686

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone (CID 42668344) is 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone is Nc1c2c(-c3cccs3)nc(N3CCN(CC(=O)N4CCOCC4)CC3)nc2nn1-c1ccccc1.
What is the InChIKey of 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is DNTKBMYXTYYRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S/c26-23-21-22(19-7-4-16-36-19)27-25(28-24(21)29-33(23)18-5-2-1-3-6-18)32-10-8-30(9-11-32)17-20(34)31-12-14-35-15-13-31/h1-7,16H,8-15,17,26H2.
What are the key properties of 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 504.62 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-phenyl-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 42668344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).