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

C24H24N6OS — CID 166823140

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-thiophen-3-ylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823140) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-thiophen-3-ylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-thiophen-3-ylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166823140
• Molecular Formula: C24H24N6OS
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.17
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-thiophen-3-ylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: C=C(c1ccsc1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
• InChI: InChI=1S/C24H24N6OS/c1-14(16-6-11-32-13-16)19-18-21(29-28-19)26-23(27-22(18)31)30-9-7-24(8-10-30)12-15-4-2-3-5-17(15)20(24)25/h2-6,11,13,20H,1,7-10,12,25H2,(H2,26,27,28,29,31)/t20-/m1/s1
• InChIKey: UQPQWZVYMHCYKW-HXUWFJFHSA-N
• XLogP: 3.61
• TPSA: 103.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
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]-3-(1-thiophen-3-ylethenyl)-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-thiophen-3-ylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823140) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-thiophen-3-ylethenyl)-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-thiophen-3-ylethenyl)-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-thiophen-3-ylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1ccsc1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-thiophen-3-ylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is UQPQWZVYMHCYKW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-14(16-6-11-32-13-16)19-18-21(29-28-19)26-23(27-22(18)31)30-9-7-24(8-10-30)12-15-4-2-3-5-17(15)20(24)25/h2-6,11,13,20H,1,7-10,12,25H2,(H2,26,27,28,29,31)/t20-/m1/s1.

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-thiophen-3-ylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 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]-3-(1-thiophen-3-ylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).