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

C27H27ClN6O2 — CID 166523378

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-chloro-3-hydroxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523378) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-chloro-3-hydroxyphenyl)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-(2-chloro-3-hydroxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523378
• Molecular Formula: C27H27ClN6O2
• Molecular Weight: 503.01 g/mol
• Exact Mass: 502.19
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-chloro-3-hydroxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5cccc(O)c5Cl)CC4)c3c(=O)[nH]1)CC2
• InChI: InChI=1S/C27H27ClN6O2/c28-20-17(6-3-7-18(20)35)27(8-9-27)22-19-23(33-32-22)30-25(31-24(19)36)34-12-10-26(11-13-34)14-15-4-1-2-5-16(15)21(26)29/h1-7,21,35H,8-14,29H2,(H2,30,31,32,33,36)/t21-/m1/s1
• InChIKey: BTSVSOSQKULULQ-OAQYLSRUSA-N
• XLogP: 3.93
• TPSA: 123.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.01
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
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-(2-chloro-3-hydroxyphenyl)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-(2-chloro-3-hydroxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523378) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-chloro-3-hydroxyphenyl)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-(2-chloro-3-hydroxyphenyl)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-(2-chloro-3-hydroxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5cccc(O)c5Cl)CC4)c3c(=O)[nH]1)CC2.

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

The InChIKey is BTSVSOSQKULULQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c28-20-17(6-3-7-18(20)35)27(8-9-27)22-19-23(33-32-22)30-25(31-24(19)36)34-12-10-26(11-13-34)14-15-4-1-2-5-16(15)21(26)29/h1-7,21,35H,8-14,29H2,(H2,30,31,32,33,36)/t21-/m1/s1.

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-chloro-3-hydroxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 503.01 g/mol, XLogP of 3.93, 3 rotatable bonds, 4 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-(2-chloro-3-hydroxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).