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

C28H31ClN8O — CID 166523194

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523194) has the molecular formula C28H31ClN8O and a molecular weight of 531.06 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-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-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523194
• Molecular Formula: C28H31ClN8O
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.23
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CN(C)c1nccc(C2(c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)[nH]c(=O)c34)CC2)c1Cl
• InChI: InChI=1S/C28H31ClN8O/c1-36(2)24-20(29)18(7-12-31-24)28(8-9-28)22-19-23(35-34-22)32-26(33-25(19)38)37-13-10-27(11-14-37)15-16-5-3-4-6-17(16)21(27)30/h3-7,12,21H,8-11,13-15,30H2,1-2H3,(H2,32,33,34,35,38)/t21-/m1/s1
• InChIKey: JZTGBSOHGSJTKE-OAQYLSRUSA-N
• XLogP: 3.68
• TPSA: 119.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-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-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523194) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-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-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-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-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CN(C)c1nccc(C2(c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)[nH]c(=O)c34)CC2)c1Cl.

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

The InChIKey is JZTGBSOHGSJTKE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31ClN8O/c1-36(2)24-20(29)18(7-12-31-24)28(8-9-28)22-19-23(35-34-22)32-26(33-25(19)38)37-13-10-27(11-14-37)15-16-5-3-4-6-17(16)21(27)30/h3-7,12,21H,8-11,13-15,30H2,1-2H3,(H2,32,33,34,35,38)/t21-/m1/s1.

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 531.06 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-[3-chloro-2-(dimethylamino)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).