1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone

C22H25N7O — CID 86949788

IUPAC1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c2cnn(C)c2n1
InChIInChI=1S/C22H25N7O/c1-15-24-21-18(13-23-27(21)3)22(25-15)29-10-8-28(9-11-29)20(30)12-16-14-26(2)19-7-5-4-6-17(16)19/h4-7,13-14H,8-12H2,1-3H3
InChIKeyAIJWVGMVFJNGHL-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.05
Rot. Bonds3

About 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone

1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone (PubChem CID 86949788) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
PubChem CID86949788
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c2cnn(C)c2n1
InChIInChI=1S/C22H25N7O/c1-15-24-21-18(13-23-27(21)3)22(25-15)29-10-8-28(9-11-29)20(30)12-16-14-26(2)19-7-5-4-6-17(16)19/h4-7,13-14H,8-12H2,1-3H3
InChIKeyAIJWVGMVFJNGHL-UHFFFAOYSA-N
XLogP2.05
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 122338058
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704533
3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953895
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-ethoxybutan-1-one
CID 56805694
1-[4-[2-(1-methylindol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799894
1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 90506349
3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982781
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 86951128
1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 42671817
2-(1-methylindol-3-yl)-1-piperazin-1-ylethanone
CID 82120795
3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110809561
[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 86949776

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone?
The IUPAC name of 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone (CID 86949788) is 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone?
The canonical SMILES for 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone is Cc1nc(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c2cnn(C)c2n1.
What is the InChIKey of 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone?
The InChIKey is AIJWVGMVFJNGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15-24-21-18(13-23-27(21)3)22(25-15)29-10-8-28(9-11-29)20(30)12-16-14-26(2)19-7-5-4-6-17(16)19/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone?
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone has a molecular weight of 403.49 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 86949788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).