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

C29H31FN6O — CID 166885201

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(C)CC(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2cccc(F)c21
InChIInChI=1S/C29H31FN6O/c1-28(2)15-19(18-8-5-9-20(30)22(18)28)23-21-25(35-34-23)32-27(33-26(21)37)36-12-10-29(11-13-36)14-16-6-3-4-7-17(16)24(29)31/h3-9,19,24H,10-15,31H2,1-2H3,(H2,32,33,34,35,37)/t19?,24-/m1/s1
InChIKeyRDDUMHCODIMQIG-JKSFWZLDSA-N
MW498.61 g/mol
LogP4.44
Rot. Bonds2

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166885201) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-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-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166885201
Molecular FormulaC29H31FN6O
Molecular Weight498.61 g/mol
Exact Mass498.25
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(C)CC(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2cccc(F)c21
InChIInChI=1S/C29H31FN6O/c1-28(2)15-19(18-8-5-9-20(30)22(18)28)23-21-25(35-34-23)32-27(33-26(21)37)36-12-10-29(11-13-36)14-16-6-3-4-7-17(16)24(29)31/h3-9,19,24H,10-15,31H2,1-2H3,(H2,32,33,34,35,37)/t19?,24-/m1/s1
InChIKeyRDDUMHCODIMQIG-JKSFWZLDSA-N
XLogP4.44
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-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-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-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-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166885201) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-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-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-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-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC1(C)CC(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2cccc(F)c21.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is RDDUMHCODIMQIG-JKSFWZLDSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-28(2)15-19(18-8-5-9-20(30)22(18)28)23-21-25(35-34-23)32-27(33-26(21)37)36-12-10-29(11-13-36)14-16-6-3-4-7-17(16)24(29)31/h3-9,19,24H,10-15,31H2,1-2H3,(H2,32,33,34,35,37)/t19?,24-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 498.61 g/mol, XLogP of 4.44, 2 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-(4-fluoro-3,3-dimethyl-1,2-dihydroinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166885201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).