1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone

C24H26N6O — CID 53345471

IUPAC1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H26N6O/c1-16(31)29-11-9-17(10-12-29)14-30-24-22(23(25)26-15-27-24)21(28-30)13-19-7-4-6-18-5-2-3-8-20(18)19/h2-8,15,17H,9-14H2,1H3,(H2,25,26,27)
InChIKeyTYGCWIRHRMMCNF-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.41
Rot. Bonds4

About 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 53345471) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID53345471
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H26N6O/c1-16(31)29-11-9-17(10-12-29)14-30-24-22(23(25)26-15-27-24)21(28-30)13-19-7-4-6-18-5-2-3-8-20(18)19/h2-8,15,17H,9-14H2,1H3,(H2,25,26,27)
InChIKeyTYGCWIRHRMMCNF-UHFFFAOYSA-N
XLogP3.41
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471483
3MB-PP1
CID 24865390
1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905144
1-Tert-butyl-3-naphthalen-1-ylpyrazolo(3,4-d)pyrimidin-4-amine
CID 4877
1-(1,1-Dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 5154691
3-(Naphthalen-1-Ylmethyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 46398830
1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137348470
1-Tert-Butyl-3-Naphthalen-2-Yl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 5059890
1-(1-Methylethyl)-3-(Naphthalen-1-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 24864847
3-(2-Naphthyl)-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 70682513
[3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118470985
[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471136

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone (CID 53345471) is 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is TYGCWIRHRMMCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-16(31)29-11-9-17(10-12-29)14-30-24-22(23(25)26-15-27-24)21(28-30)13-19-7-4-6-18-5-2-3-8-20(18)19/h2-8,15,17H,9-14H2,1H3,(H2,25,26,27).
What are the key properties of 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 414.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53345471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).