6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one

C24H22Cl2N6O — CID 169100620

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc3c(=O)n(-c4c(Cl)cccc4Cl)[nH]c3n1)CC2
InChIInChI=1S/C24H22Cl2N6O/c25-17-6-3-7-18(26)19(17)32-22(33)16-13-28-23(29-21(16)30-32)31-10-8-24(9-11-31)12-14-4-1-2-5-15(14)20(24)27/h1-7,13,20H,8-12,27H2,(H,28,29,30)/t20-/m1/s1
InChIKeyJDNSYGSAQXEMNJ-HXUWFJFHSA-N
MW481.39 g/mol
LogP4.26
Rot. Bonds2

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 169100620) has the molecular formula C24H22Cl2N6O and a molecular weight of 481.39 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID169100620
Molecular FormulaC24H22Cl2N6O
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc3c(=O)n(-c4c(Cl)cccc4Cl)[nH]c3n1)CC2
InChIInChI=1S/C24H22Cl2N6O/c25-17-6-3-7-18(26)19(17)32-22(33)16-13-28-23(29-21(16)30-32)31-10-8-24(9-11-31)12-14-4-1-2-5-15(14)20(24)27/h1-7,13,20H,8-12,27H2,(H,28,29,30)/t20-/m1/s1
InChIKeyJDNSYGSAQXEMNJ-HXUWFJFHSA-N
XLogP4.26
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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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]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one (CID 169100620) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one is N[C@@H]1c2ccccc2CC12CCN(c1ncc3c(=O)n(-c4c(Cl)cccc4Cl)[nH]c3n1)CC2.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is JDNSYGSAQXEMNJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22Cl2N6O/c25-17-6-3-7-18(26)19(17)32-22(33)16-13-28-23(29-21(16)30-32)31-10-8-24(9-11-31)12-14-4-1-2-5-15(14)20(24)27/h1-7,13,20H,8-12,27H2,(H,28,29,30)/t20-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 481.39 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-(2,6-dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 169100620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).