1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one

C23H22N6O — CID 137348470

IUPAC1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1
InChIKeyWAJKANXMXJLTKT-MRXNPFEDSA-N
MW398.47 g/mol
LogP3.58
Rot. Bonds3

About 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 137348470) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID137348470
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1
InChIKeyWAJKANXMXJLTKT-MRXNPFEDSA-N
XLogP3.58
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Discontinued See A191400
CID 71450146
[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471483
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-Tert-Butyl-3-Naphthalen-2-Yl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 5059890
4-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}-1-[3-(piperidin-1-yl)propyl]-1,2-dihydropyridin-2-one
CID 5329469
1-[3-(4-Methylpiperazin-1-yl)propyl]-4-{3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}-1,2-dihydropyridin-2-one
CID 5329470
Pyrazolo[3,4-d]pyrimidine 4
CID 6539955
1-(1-Methylethyl)-3-(Naphthalen-1-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 24864847
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WAJKANXMXJLTKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 398.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-amino-3-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137348470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).