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

C29H30N6O — CID 166885190

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2ccccc21
InChIInChI=1S/C29H30N6O/c1-28(2)16-20(19-9-5-6-10-21(19)28)23-22-25(34-33-23)31-27(32-26(22)36)35-13-11-29(12-14-35)15-17-7-3-4-8-18(17)24(29)30/h3-10,16,24H,11-15,30H2,1-2H3,(H2,31,32,33,34,36)/t24-/m1/s1
InChIKeyXEVOCFJZWAUNQA-XMMPIXPASA-N
MW478.60 g/mol
LogP4.21
Rot. Bonds2

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166885190) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,3-dimethylinden-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-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166885190
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2ccccc21
InChIInChI=1S/C29H30N6O/c1-28(2)16-20(19-9-5-6-10-21(19)28)23-22-25(34-33-23)31-27(32-26(22)36)35-13-11-29(12-14-35)15-17-7-3-4-8-18(17)24(29)30/h3-10,16,24H,11-15,30H2,1-2H3,(H2,31,32,33,34,36)/t24-/m1/s1
InChIKeyXEVOCFJZWAUNQA-XMMPIXPASA-N
XLogP4.21
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-Amino-4-methylpiperidin-1-yl)-3-phenyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137174610
6-(4-Amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)phenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 168279143
6-[(2S,4R)-4-amino-2-fluoro-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 124148032
6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138613513
6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146537633
6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146537634
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6,6-dimethyl-1-(2,2,2-trifluoroethyl)-7H-indazol-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523159
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523166
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523195
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523198
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523203
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(6-fluoro-7,8-dihydroquinolin-5-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523209

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,3-dimethylinden-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-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166885190) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,3-dimethylinden-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-(3,3-dimethylinden-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-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2ccccc21.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is XEVOCFJZWAUNQA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30N6O/c1-28(2)16-20(19-9-5-6-10-21(19)28)23-22-25(34-33-23)31-27(32-26(22)36)35-13-11-29(12-14-35)15-17-7-3-4-8-18(17)24(29)30/h3-10,16,24H,11-15,30H2,1-2H3,(H2,31,32,33,34,36)/t24-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 478.60 g/mol, XLogP of 4.21, 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-(3,3-dimethylinden-1-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166885190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).