1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

C21H27N7O — CID 42669350

IUPAC1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3ccc(C(C)C)cc3)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C21H27N7O/c1-13(2)15-5-7-16(8-6-15)18-17-19(22)26(4)25-20(17)24-21(23-18)28-11-9-27(10-12-28)14(3)29/h5-8,13H,9-12,22H2,1-4H3
InChIKeyGYUPKUBSPXHTJZ-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.40
Rot. Bonds3

About 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone

1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (PubChem CID 42669350) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
PubChem CID42669350
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3ccc(C(C)C)cc3)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C21H27N7O/c1-13(2)15-5-7-16(8-6-15)18-17-19(22)26(4)25-20(17)24-21(23-18)28-11-9-27(10-12-28)14(3)29/h5-8,13H,9-12,22H2,1-4H3
InChIKeyGYUPKUBSPXHTJZ-UHFFFAOYSA-N
XLogP2.40
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42669359
2-methyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669362
ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42667617
4-(4-fluorophenyl)-2-methyl-6-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667995
4-phenyl-2-(4-propan-2-ylphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667739
ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42667808
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667997
4-(4-chlorophenyl)-2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668123
4-(4-propan-2-ylphenyl)-6-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 3240623
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
1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 42668993
[4-[3-amino-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42808244

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone (CID 42669350) is 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(-c3ccc(C(C)C)cc3)c3c(N)n(C)nc3n2)CC1.
What is the InChIKey of 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is GYUPKUBSPXHTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-13(2)15-5-7-16(8-6-15)18-17-19(22)26(4)25-20(17)24-21(23-18)28-11-9-27(10-12-28)14(3)29/h5-8,13H,9-12,22H2,1-4H3.
What are the key properties of 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone?
1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 393.50 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-2-methyl-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42669350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).