ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C20H24N6O2 — CID 67003385

IUPACethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2cnc(Nc3ccc(N4CCCCC4)cc3)nc21
InChIInChI=1S/C20H24N6O2/c1-2-28-18(27)14-26-19-15(13-22-26)12-21-20(24-19)23-16-6-8-17(9-7-16)25-10-4-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,21,23,24)
InChIKeyFBUKEKIEKAPYRZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate

ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 67003385) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID67003385
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Nameethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2cnc(Nc3ccc(N4CCCCC4)cc3)nc21
InChIInChI=1S/C20H24N6O2/c1-2-28-18(27)14-26-19-15(13-22-26)12-21-20(24-19)23-16-6-8-17(9-7-16)25-10-4-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,21,23,24)
InChIKeyFBUKEKIEKAPYRZ-UHFFFAOYSA-N
XLogP3.12
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
N,N-diethyl-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109262419
1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 58015757
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189
7-cyclopentyl-5-methyl-N-(4-piperidin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015910
8-hex-3-yn-2-yl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374890
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 24959348
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
2-(4-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
6-(2,4-difluorophenoxy)-8-methyl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 127040992

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 67003385) is ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is CCOC(=O)Cn1ncc2cnc(Nc3ccc(N4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is FBUKEKIEKAPYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-2-28-18(27)14-26-19-15(13-22-26)12-21-20(24-19)23-16-6-8-17(9-7-16)25-10-4-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,21,23,24).
What are the key properties of ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 380.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 67003385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).