[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol

C25H28N8O2 — CID 169490036

IUPAC[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol
SMILESNNc1ncc(OCC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)cn1
InChIInChI=1S/C25H28N8O2/c26-22-20-6-2-1-4-17(20)12-25(22)7-9-33(10-8-25)23-21(16-34)31-18(13-28-23)5-3-11-35-19-14-29-24(32-27)30-15-19/h1-2,4,6,13-15,22,34H,7-12,16,26-27H2,(H,29,30,32)/t22-/m1/s1
InChIKeyWAMVROVAQXPFHL-JOCHJYFZSA-N
MW472.55 g/mol
LogP1.32
Rot. Bonds5

About [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol

[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol (PubChem CID 169490036) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol
PubChem CID169490036
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol
SMILESNNc1ncc(OCC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)cn1
InChIInChI=1S/C25H28N8O2/c26-22-20-6-2-1-4-17(20)12-25(22)7-9-33(10-8-25)23-21(16-34)31-18(13-28-23)5-3-11-35-19-14-29-24(32-27)30-15-19/h1-2,4,6,13-15,22,34H,7-12,16,26-27H2,(H,29,30,32)/t22-/m1/s1
InChIKeyWAMVROVAQXPFHL-JOCHJYFZSA-N
XLogP1.32
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol?
The IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol (CID 169490036) is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol is NNc1ncc(OCC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)cn1.
What is the InChIKey of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol?
The InChIKey is WAMVROVAQXPFHL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N8O2/c26-22-20-6-2-1-4-17(20)12-25(22)7-9-33(10-8-25)23-21(16-34)31-18(13-28-23)5-3-11-35-19-14-29-24(32-27)30-15-19/h1-2,4,6,13-15,22,34H,7-12,16,26-27H2,(H,29,30,32)/t22-/m1/s1.
What are the key properties of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol?
[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol has a molecular weight of 472.55 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[3-(2-hydrazinylpyrimidin-5-yl)oxyprop-1-ynyl]pyrazin-2-yl]methanol is sourced from PubChem (CID 169490036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).