6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C26H25FN6O2 — CID 166823490

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1cccc(O)c1F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C26H25FN6O2/c1-14(16-7-4-8-18(34)20(16)27)21-19-23(32-31-21)29-25(30-24(19)35)33-11-9-26(10-12-33)13-15-5-2-3-6-17(15)22(26)28/h2-8,22,34H,1,9-13,28H2,(H2,29,30,31,32,35)/t22-/m1/s1
InChIKeyCPEGNEQISXPKBL-JOCHJYFZSA-N
MW472.52 g/mol
LogP3.40
Rot. Bonds3

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823490) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166823490
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1cccc(O)c1F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C26H25FN6O2/c1-14(16-7-4-8-18(34)20(16)27)21-19-23(32-31-21)29-25(30-24(19)35)33-11-9-26(10-12-33)13-15-5-2-3-6-17(15)22(26)28/h2-8,22,34H,1,9-13,28H2,(H2,29,30,31,32,35)/t22-/m1/s1
InChIKeyCPEGNEQISXPKBL-JOCHJYFZSA-N
XLogP3.40
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823490) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1cccc(O)c1F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is CPEGNEQISXPKBL-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-14(16-7-4-8-18(34)20(16)27)21-19-23(32-31-21)29-25(30-24(19)35)33-11-9-26(10-12-33)13-15-5-2-3-6-17(15)22(26)28/h2-8,22,34H,1,9-13,28H2,(H2,29,30,31,32,35)/t22-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 472.52 g/mol, XLogP of 3.40, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-fluoro-3-hydroxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).