6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

C29H32N6O — CID 166523353

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523353) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523353
• Molecular Formula: C29H32N6O
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.26
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc2n[nH]c(C3(c4ccccc4)CCC3)c2c1=O
• InChI: InChI=1S/C29H32N6O/c1-34-26(36)22-24(29(12-7-13-29)20-9-3-2-4-10-20)32-33-25(22)31-27(34)35-16-14-28(15-17-35)18-19-8-5-6-11-21(19)23(28)30/h2-6,8-11,23H,7,12-18,30H2,1H3,(H,32,33)/t23-/m1/s1
• InChIKey: YXNBQZYIBLBNRU-HSZRJFAPSA-N
• XLogP: 3.97
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 166523353) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc2n[nH]c(C3(c4ccccc4)CCC3)c2c1=O.

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is YXNBQZYIBLBNRU-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32N6O/c1-34-26(36)22-24(29(12-7-13-29)20-9-3-2-4-10-20)32-33-25(22)31-27(34)35-16-14-28(15-17-35)18-19-8-5-6-11-21(19)23(28)30/h2-6,8-11,23H,7,12-18,30H2,1H3,(H,32,33)/t23-/m1/s1.

What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 480.62 g/mol, XLogP of 3.97, 3 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]-5-methyl-3-(1-phenylcyclobutyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).