[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate

C21H24N6O2 — CID 139512008

IUPAC[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate
SMILESCC(=O)OCc1nc2cn[nH]c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
InChIInChI=1S/C21H24N6O2/c1-13(28)29-12-17-20(25-19-16(24-17)11-23-26-19)27-8-6-21(7-9-27)10-14-4-2-3-5-15(14)18(21)22/h2-5,11,18H,6-10,12,22H2,1H3,(H,23,25,26)/t18-/m1/s1
InChIKeyRZMNALNZAJDJCX-GOSISDBHSA-N
MW392.46 g/mol
LogP2.26
Rot. Bonds3

About [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate

[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate (PubChem CID 139512008) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate.

Molecular Properties

Compound Name[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate
PubChem CID139512008
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate
SMILESCC(=O)OCc1nc2cn[nH]c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
InChIInChI=1S/C21H24N6O2/c1-13(28)29-12-17-20(25-19-16(24-17)11-23-26-19)27-8-6-21(7-9-27)10-14-4-2-3-5-15(14)18(21)22/h2-5,11,18H,6-10,12,22H2,1H3,(H,23,25,26)/t18-/m1/s1
InChIKeyRZMNALNZAJDJCX-GOSISDBHSA-N
XLogP2.26
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate?
The IUPAC name of [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate (CID 139512008) is [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate.
What is the SMILES notation for [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate?
The canonical SMILES for [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate is CC(=O)OCc1nc2cn[nH]c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.
What is the InChIKey of [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate?
The InChIKey is RZMNALNZAJDJCX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-13(28)29-12-17-20(25-19-16(24-17)11-23-26-19)27-8-6-21(7-9-27)10-14-4-2-3-5-15(14)18(21)22/h2-5,11,18H,6-10,12,22H2,1H3,(H,23,25,26)/t18-/m1/s1.
What are the key properties of [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate?
[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate has a molecular weight of 392.46 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[4,5-b]pyrazin-5-yl]methyl acetate is sourced from PubChem (CID 139512008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).