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

C28H26F2N6O3 — CID 175586278

IUPAC6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3C4N)[nH]c(=O)c12)[C@@H]1OC(F)(F)Oc2ccccc21
InChIInChI=1S/C28H26F2N6O3/c1-15(22-18-8-4-5-9-19(18)38-28(29,30)39-22)21-20-24(35-34-21)32-26(33-25(20)37)36-12-10-27(11-13-36)14-16-6-2-3-7-17(16)23(27)31/h2-9,22-23H,1,10-14,31H2,(H2,32,33,34,35,37)/t22-,23?/m0/s1
InChIKeyIYTCJFJFHHXTBK-NQCNTLBGSA-N
MW532.55 g/mol
LogP4.20
Rot. Bonds3

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

6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 175586278) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID175586278
Molecular FormulaC28H26F2N6O3
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3C4N)[nH]c(=O)c12)[C@@H]1OC(F)(F)Oc2ccccc21
InChIInChI=1S/C28H26F2N6O3/c1-15(22-18-8-4-5-9-19(18)38-28(29,30)39-22)21-20-24(35-34-21)32-26(33-25(20)37)36-12-10-27(11-13-36)14-16-6-2-3-7-17(16)23(27)31/h2-9,22-23H,1,10-14,31H2,(H2,32,33,34,35,37)/t22-,23?/m0/s1
InChIKeyIYTCJFJFHHXTBK-NQCNTLBGSA-N
XLogP4.20
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 175586278) is 6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3C4N)[nH]c(=O)c12)[C@@H]1OC(F)(F)Oc2ccccc21.
What is the InChIKey of 6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is IYTCJFJFHHXTBK-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-15(22-18-8-4-5-9-19(18)38-28(29,30)39-22)21-20-24(35-34-21)32-26(33-25(20)37)36-12-10-27(11-13-36)14-16-6-2-3-7-17(16)23(27)31/h2-9,22-23H,1,10-14,31H2,(H2,32,33,34,35,37)/t22-,23?/m0/s1.
What are the key properties of 6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 532.55 g/mol, XLogP of 4.20, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175586278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).