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

C28H30N6O — CID 166523388

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cccc(C2(c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)[nH]c(=O)c34)CC2)c1
InChIInChI=1S/C28H30N6O/c1-17-5-4-7-19(15-17)28(9-10-28)23-21-24(33-32-23)30-26(31-25(21)35)34-13-11-27(12-14-34)16-18-6-2-3-8-20(18)22(27)29/h2-8,15,22H,9-14,16,29H2,1H3,(H2,30,31,32,33,35)/t22-/m1/s1
InChIKeyPJXMVLDGTKJAIJ-JOCHJYFZSA-N
MW466.59 g/mol
LogP3.88
Rot. Bonds3

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylphenyl)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-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523388) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523388
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cccc(C2(c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)[nH]c(=O)c34)CC2)c1
InChIInChI=1S/C28H30N6O/c1-17-5-4-7-19(15-17)28(9-10-28)23-21-24(33-32-23)30-26(31-25(21)35)34-13-11-27(12-14-34)16-18-6-2-3-8-20(18)22(27)29/h2-8,15,22H,9-14,16,29H2,1H3,(H2,30,31,32,33,35)/t22-/m1/s1
InChIKeyPJXMVLDGTKJAIJ-JOCHJYFZSA-N
XLogP3.88
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-3-[1-(3-methylphenyl)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-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523388) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylphenyl)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-methylphenyl)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-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is Cc1cccc(C2(c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)[nH]c(=O)c34)CC2)c1.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is PJXMVLDGTKJAIJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30N6O/c1-17-5-4-7-19(15-17)28(9-10-28)23-21-24(33-32-23)30-26(31-25(21)35)34-13-11-27(12-14-34)16-18-6-2-3-8-20(18)22(27)29/h2-8,15,22H,9-14,16,29H2,1H3,(H2,30,31,32,33,35)/t22-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylphenyl)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-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 466.59 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).