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

C28H26F2N6O3 — CID 166885184

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c3c(=O)[nH]1)CC2
InChIInChI=1S/C28H26F2N6O3/c29-28(30)38-18-6-5-16(13-19(18)39-28)27(7-8-27)22-20-23(35-34-22)32-25(33-24(20)37)36-11-9-26(10-12-36)14-15-3-1-2-4-17(15)21(26)31/h1-6,13,21H,7-12,14,31H2,(H2,32,33,34,35,37)/t21-/m1/s1
InChIKeyOQKBKUPZOGKQCJ-OAQYLSRUSA-N
MW532.55 g/mol
LogP3.89
Rot. Bonds3

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166885184) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-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-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166885184
Molecular FormulaC28H26F2N6O3
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c3c(=O)[nH]1)CC2
InChIInChI=1S/C28H26F2N6O3/c29-28(30)38-18-6-5-16(13-19(18)39-28)27(7-8-27)22-20-23(35-34-22)32-25(33-24(20)37)36-11-9-26(10-12-36)14-15-3-1-2-4-17(15)21(26)31/h1-6,13,21H,7-12,14,31H2,(H2,32,33,34,35,37)/t21-/m1/s1
InChIKeyOQKBKUPZOGKQCJ-OAQYLSRUSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-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-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-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-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166885184) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-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-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-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-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c3c(=O)[nH]1)CC2.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is OQKBKUPZOGKQCJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c29-28(30)38-18-6-5-16(13-19(18)39-28)27(7-8-27)22-20-23(35-34-22)32-25(33-24(20)37)36-11-9-26(10-12-36)14-15-3-1-2-4-17(15)21(26)31/h1-6,13,21H,7-12,14,31H2,(H2,32,33,34,35,37)/t21-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 532.55 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 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]-3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166885184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).