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

C26H24F2N6O — CID 166823180

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1cccc(F)c1F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C26H24F2N6O/c1-14(16-7-4-8-18(27)20(16)28)21-19-23(33-32-21)30-25(31-24(19)35)34-11-9-26(10-12-34)13-15-5-2-3-6-17(15)22(26)29/h2-8,22H,1,9-13,29H2,(H2,30,31,32,33,35)/t22-/m1/s1
InChIKeyHUEJOAYQCMKMFQ-JOCHJYFZSA-N
MW474.52 g/mol
LogP3.83
Rot. Bonds3

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823180) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,3-difluorophenyl)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-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166823180
Molecular FormulaC26H24F2N6O
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1cccc(F)c1F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C26H24F2N6O/c1-14(16-7-4-8-18(27)20(16)28)21-19-23(33-32-21)30-25(31-24(19)35)34-11-9-26(10-12-34)13-15-5-2-3-6-17(15)22(26)29/h2-8,22H,1,9-13,29H2,(H2,30,31,32,33,35)/t22-/m1/s1
InChIKeyHUEJOAYQCMKMFQ-JOCHJYFZSA-N
XLogP3.83
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

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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-(2,3-difluorophenyl)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-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823180) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,3-difluorophenyl)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-(2,3-difluorophenyl)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-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1cccc(F)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-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is HUEJOAYQCMKMFQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24F2N6O/c1-14(16-7-4-8-18(27)20(16)28)21-19-23(33-32-21)30-25(31-24(19)35)34-11-9-26(10-12-34)13-15-5-2-3-6-17(15)22(26)29/h2-8,22H,1,9-13,29H2,(H2,30,31,32,33,35)/t22-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 474.52 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2,3-difluorophenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).